Cr22Ir
Alexandria ALEXAlex-ID: agm006229365 · Space group: Fd-3m (#227)
Basic Information
Formula
Cr22Ir
Alex-ID
agm006229365
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
558.39
ų
Cell a
9.2431
Å
Cell b
9.2431
Å
Cell c
9.2431
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cr22Ir
Cr
44.00 · 95.7%
Ir
2.00 · 4.3%
Energy & Stability
Energy above hull
0.3532
eV/atom
Formation energy
0.3323
eV/atom
Corrected total energy
-425.8633
eV
Raw total energy
-425.8633
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
67.0704
Total magnetisation
8.6886
μB
Additional Information
Prototype ID
AB22_0_spg227
Decomposition
CrIr Cr
Computed at
2023-11-03 09:53:57
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006229365).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006229365
data_agm006229365
_cell_length_a 9.24309
_cell_length_b 9.24309
_cell_length_c 9.24309
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 558.38823
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr1 Cr 0.19446 0.68172 0.44211 1.00000
Cr2 Cr 0.94211 0.68172 0.69446 1.00000
Cr3 Cr 0.68172 0.19446 0.18172 1.00000
Cr4 Cr 0.68172 0.94211 0.18172 1.00000
Cr5 Cr 0.68172 0.19446 0.44211 1.00000
Cr6 Cr 0.68172 0.94211 0.69446 1.00000
Cr7 Cr 0.94211 0.68172 0.18172 1.00000
Cr8 Cr 0.19446 0.68172 0.18172 1.00000
Cr9 Cr 0.68172 0.68172 0.44211 1.00000
Cr10 Cr 0.68172 0.68172 0.69446 1.00000
Cr11 Cr 0.19446 0.94211 0.18172 1.00000
Cr12 Cr 0.94211 0.19446 0.18172 1.00000
Cr13 Cr 0.05789 0.31828 0.30554 1.00000
Cr14 Cr 0.80554 0.31828 0.55789 1.00000
Cr15 Cr 0.31828 0.80554 0.81828 1.00000
Cr16 Cr 0.31828 0.05789 0.81828 1.00000
Cr17 Cr 0.05789 0.80554 0.81828 1.00000
Cr18 Cr 0.80554 0.05789 0.81828 1.00000
Cr19 Cr 0.31828 0.31828 0.55789 1.00000
Cr20 Cr 0.31828 0.31828 0.30554 1.00000
Cr21 Cr 0.05789 0.31828 0.81828 1.00000
Cr22 Cr 0.80554 0.31828 0.81828 1.00000
Cr23 Cr 0.31828 0.05789 0.30554 1.00000
Cr24 Cr 0.31828 0.80554 0.55789 1.00000
Cr25 Cr 0.51514 0.23486 0.73486 1.00000
Cr26 Cr 0.23486 0.51514 0.01514 1.00000
Cr27 Cr 0.51514 0.51514 0.73486 1.00000
Cr28 Cr 0.23486 0.23486 0.01514 1.00000
Cr29 Cr 0.23486 0.51514 0.73486 1.00000
Cr30 Cr 0.51514 0.23486 0.01514 1.00000
Cr31 Cr 0.76514 0.76514 0.98486 1.00000
Cr32 Cr 0.48486 0.48486 0.26514 1.00000
Cr33 Cr 0.76514 0.48486 0.98486 1.00000
Cr34 Cr 0.48486 0.76514 0.26514 1.00000
Cr35 Cr 0.76514 0.48486 0.26514 1.00000
Cr36 Cr 0.48486 0.76514 0.98486 1.00000
Cr37 Cr 0.00000 0.00000 0.00000 1.00000
Cr38 Cr 0.50000 0.00000 0.50000 1.00000
Cr39 Cr 0.00000 0.00000 0.50000 1.00000
Cr40 Cr 0.00000 0.50000 0.50000 1.00000
Cr41 Cr 0.50000 0.50000 0.50000 1.00000
Cr42 Cr 0.00000 0.50000 0.00000 1.00000
Cr43 Cr 0.50000 0.50000 0.00000 1.00000
Cr44 Cr 0.50000 0.00000 0.00000 1.00000
Ir1 Ir 0.87500 0.87500 0.37500 1.00000
Ir2 Ir 0.12500 0.12500 0.62500 1.00000
