Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB11CD3_cP16_221_a_dg_b_c

  • M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
  • D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
  • D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)

Model of Ferrite Structure (cP16): AB11CD3_cP16_221_a_dg_b_c

Picture of Structure; Click for Big Picture
Prototype : CrFe11MoNi3
AFLOW prototype label : AB11CD3_cP16_221_a_dg_b_c
Strukturbericht designation : None
Pearson symbol : cP16
Space group number : 221
Space group symbol : $\text{Pm}\bar{3}\text{m}$
AFLOW prototype command : aflow --proto=AB11CD3_cP16_221_a_dg_b_c
--params=
$a$,$x_{5}$


  • Ferritic steels are alloys of iron and other metals with an averaged body-centered cubic structure. This model represents one approximation for a ferritic steel. It is not meant to represent a real steel, and the selection of atom types for each Wyckoff position is arbitrary. Note that when $x_{5}=1/4$ all the atoms are on sites of a bcc lattice.

Simple Cubic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & a \, \mathbf{\hat{x}} \\ \mathbf{a}_2 & = & a \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & a \, \mathbf{\hat{z}} \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = &0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = &0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(1a\right) & \text{Cr} \\ \mathbf{B}_{2} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, a \, \mathbf{\hat{y}}+ \frac12 \, a \, \mathbf{\hat{z}}& \left(1b\right) & \text{Mo} \\ \mathbf{B}_{3} & = &\frac12 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{y}}+ \frac12 \, a \, \mathbf{\hat{z}}& \left(3c\right) & \text{Ni} \\ \mathbf{B}_{4} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, a \, \mathbf{\hat{z}}& \left(3c\right) & \text{Ni} \\ \mathbf{B}_{5} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}& = &\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, a \, \mathbf{\hat{y}}& \left(3c\right) & \text{Ni} \\ \mathbf{B}_{6} & = &\frac12 \, \mathbf{a}_{1}& = &\frac12 \, a \, \mathbf{\hat{x}}& \left(3d\right) & \text{Fe I} \\ \mathbf{B}_{7} & = &\frac12 \, \mathbf{a}_{2}& = &\frac12 \, a \, \mathbf{\hat{y}}& \left(3d\right) & \text{Fe I} \\ \mathbf{B}_{8} & = &\frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{z}}& \left(3d\right) & \text{Fe I} \\ \mathbf{B}_{9} & = &x_{5} \, \mathbf{a}_{1}+ x_{5} \, \mathbf{a}_{2}+ x_{5} \, \mathbf{a}_{3}& = &x_{5} \, a \, \mathbf{\hat{x}}+ x_{5} \, a \, \mathbf{\hat{y}}+ x_{5} \, a \, \mathbf{\hat{z}}& \left(8g\right) & \text{Fe II} \\ \mathbf{B}_{10} & = &- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+ x_{5} \, \mathbf{a}_{3}& = &- x_{5} \, a \, \mathbf{\hat{x}}- x_{5} \, a \, \mathbf{\hat{y}}+ x_{5} \, a \, \mathbf{\hat{z}}& \left(8g\right) & \text{Fe II} \\ \mathbf{B}_{11} & = &- x_{5} \, \mathbf{a}_{1}+ x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}& = &- x_{5} \, a \, \mathbf{\hat{x}}+ x_{5} \, a \, \mathbf{\hat{y}}- x_{5} \, a \, \mathbf{\hat{z}}& \left(8g\right) & \text{Fe II} \\ \mathbf{B}_{12} & = &x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}& = &x_{5} \, a \, \mathbf{\hat{x}}- x_{5} \, a \, \mathbf{\hat{y}}- x_{5} \, a \, \mathbf{\hat{z}}& \left(8g\right) & \text{Fe II} \\ \mathbf{B}_{13} & = &x_{5} \, \mathbf{a}_{1}+ x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}& = &x_{5} \, a \, \mathbf{\hat{x}}+ x_{5} \, a \, \mathbf{\hat{y}}- x_{5} \, a \, \mathbf{\hat{z}}& \left(8g\right) & \text{Fe II} \\ \mathbf{B}_{14} & = &- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}& = &- x_{5} \, a \, \mathbf{\hat{x}}- x_{5} \, a \, \mathbf{\hat{y}}- x_{5} \, a \, \mathbf{\hat{z}}& \left(8g\right) & \text{Fe II} \\ \mathbf{B}_{15} & = &x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+ x_{5} \, \mathbf{a}_{3}& = &x_{5} \, a \, \mathbf{\hat{x}}- x_{5} \, a \, \mathbf{\hat{y}}+ x_{5} \, a \, \mathbf{\hat{z}}& \left(8g\right) & \text{Fe II} \\ \mathbf{B}_{16} & = &- x_{5} \, \mathbf{a}_{1}+ x_{5} \, \mathbf{a}_{2}+ x_{5} \, \mathbf{a}_{3}& = &- x_{5} \, a \, \mathbf{\hat{x}}+ x_{5} \, a \, \mathbf{\hat{y}}+ x_{5} \, a \, \mathbf{\hat{z}}& \left(8g\right) & \text{Fe II} \\ \end{array} \]

References

Geometry files


Prototype Generator

aflow --proto=AB11CD3_cP16_221_a_dg_b_c --params=

Species:

Running:

Output: