Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB4C3_cI16_229_a_c_b

  • 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 (cI16): AB4C3_cI16_229_a_c_b

Picture of Structure; Click for Big Picture
Prototype : CrFe4Ni3
AFLOW prototype label : AB4C3_cI16_229_a_c_b
Strukturbericht designation : None
Pearson symbol : cI16
Space group number : 229
Space group symbol : $\text{Im}\bar{3}\text{m}$
AFLOW prototype command : aflow --proto=AB4C3_cI16_229_a_c_b
--params=
$a$


  • Ferrite is steel with a bcc structure. This structure represents one possible ordering which might be found in an Fe–Ni–Cr steel. Note that it is not meant to represent a real steel. If we replace the Cr atoms by Ni, this becomes the CsCl (B2) structure. If we replace both the Cr and Ni atoms by Fe, we get the bcc (A2) structure. In either case, abcc/B2 = 1/2 a$.

Body-centered Cubic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & - \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, a \, \mathbf{\hat{z}} \\ \mathbf{a}_2 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, a \, \mathbf{\hat{z}} \\ \mathbf{a}_3 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} - \frac12 \, a \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = &0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = &0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(2a\right) & \text{Cr} \\ \mathbf{B}_{2} & = &\frac12 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}& \left(6b\right) & \text{Ni} \\ \mathbf{B}_{3} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{y}}& \left(6b\right) & \text{Ni} \\ \mathbf{B}_{4} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}& = &\frac12 \, a \, \mathbf{\hat{z}}& \left(6b\right) & \text{Ni} \\ \mathbf{B}_{5} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac14 \, a \, \mathbf{\hat{x}}+ \frac14 \, a \, \mathbf{\hat{y}}+ \frac14 \, a \, \mathbf{\hat{z}}& \left(8c\right) & \text{Fe} \\ \mathbf{B}_{6} & = &\frac12 \, \mathbf{a}_{3}& = &\frac14 \, a \, \mathbf{\hat{x}}+ \frac14 \, a \, \mathbf{\hat{y}}+ \frac34 \, a \, \mathbf{\hat{z}}& \left(8c\right) & \text{Fe} \\ \mathbf{B}_{7} & = &\frac12 \, \mathbf{a}_{2}& = &\frac14 \, a \, \mathbf{\hat{x}}+ \frac34 \, a \, \mathbf{\hat{y}}+ \frac14 \, a \, \mathbf{\hat{z}}& \left(8c\right) & \text{Fe} \\ \mathbf{B}_{8} & = &\frac12 \, \mathbf{a}_{1}& = &\frac34 \, a \, \mathbf{\hat{x}}+ \frac14 \, a \, \mathbf{\hat{y}}+ \frac14 \, a \, \mathbf{\hat{z}}& \left(8c\right) & \text{Fe} \\ \end{array} \]

References

Geometry files


Prototype Generator

aflow --proto=AB4C3_cI16_229_a_c_b --params=

Species:

Running:

Output: