CrRh22
Alexandria ALEXAlex-ID: agm006227899 · Space group: Fd-3m (#227)
Basic Information
Formula
CrRh22
Alex-ID
agm006227899
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
686.99
ų
Cell a
9.9043
Å
Cell b
9.9043
Å
Cell c
9.9043
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CrRh22
Cr
2.00 · 4.3%
Rh
44.00 · 95.7%
Energy & Stability
Energy above hull
0.3173
eV/atom
Formation energy
0.2939
eV/atom
Corrected total energy
-329.1901
eV
Raw total energy
-329.1901
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
87.9644
Total magnetisation
-4.3121
μB
Additional Information
Prototype ID
AB22_0_spg227
Decomposition
CrRh5 Rh
Computed at
2023-11-03 10:22:39
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: agm006227899).
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 agm006227899
data_agm006227899
_cell_length_a 9.90426
_cell_length_b 9.90426
_cell_length_c 9.90426
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 686.99147
_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 0.12500 0.62500 0.12500 1.00000
Cr2 Cr 0.87500 0.37500 0.87500 1.00000
Rh1 Rh 0.32220 0.55773 0.79787 1.00000
Rh2 Rh 0.32220 0.29787 0.05773 1.00000
Rh3 Rh 0.05773 0.82220 0.32220 1.00000
Rh4 Rh 0.79787 0.82220 0.32220 1.00000
Rh5 Rh 0.32220 0.55773 0.32220 1.00000
Rh6 Rh 0.32220 0.29787 0.32220 1.00000
Rh7 Rh 0.79787 0.82220 0.05773 1.00000
Rh8 Rh 0.05773 0.82220 0.79787 1.00000
Rh9 Rh 0.79787 0.55773 0.32220 1.00000
Rh10 Rh 0.05773 0.29787 0.32220 1.00000
Rh11 Rh 0.32220 0.82220 0.79787 1.00000
Rh12 Rh 0.32220 0.82220 0.05773 1.00000
Rh13 Rh 0.67780 0.70213 0.94227 1.00000
Rh14 Rh 0.67780 0.44227 0.20213 1.00000
Rh15 Rh 0.94227 0.17780 0.67780 1.00000
Rh16 Rh 0.20213 0.17780 0.67780 1.00000
Rh17 Rh 0.67780 0.17780 0.94227 1.00000
Rh18 Rh 0.67780 0.17780 0.20213 1.00000
Rh19 Rh 0.20213 0.44227 0.67780 1.00000
Rh20 Rh 0.94227 0.70213 0.67780 1.00000
Rh21 Rh 0.20213 0.17780 0.94227 1.00000
Rh22 Rh 0.94227 0.17780 0.20213 1.00000
Rh23 Rh 0.67780 0.70213 0.67780 1.00000
Rh24 Rh 0.67780 0.44227 0.67780 1.00000
Rh25 Rh 0.48815 0.26185 0.48815 1.00000
Rh26 Rh 0.76185 0.98815 0.76185 1.00000
Rh27 Rh 0.76185 0.26185 0.48815 1.00000
Rh28 Rh 0.48815 0.98815 0.76185 1.00000
Rh29 Rh 0.48815 0.26185 0.76185 1.00000
Rh30 Rh 0.76185 0.98815 0.48815 1.00000
Rh31 Rh 0.51185 0.01185 0.23815 1.00000
Rh32 Rh 0.23815 0.73815 0.51185 1.00000
Rh33 Rh 0.23815 0.01185 0.23815 1.00000
Rh34 Rh 0.51185 0.73815 0.51185 1.00000
Rh35 Rh 0.51185 0.73815 0.23815 1.00000
Rh36 Rh 0.23815 0.01185 0.51185 1.00000
Rh37 Rh 0.00000 0.00000 0.00000 1.00000
Rh38 Rh 0.00000 0.50000 0.50000 1.00000
Rh39 Rh 0.50000 0.50000 0.00000 1.00000
Rh40 Rh 0.00000 0.50000 0.00000 1.00000
Rh41 Rh 0.50000 0.50000 0.50000 1.00000
Rh42 Rh 0.50000 0.00000 0.00000 1.00000
Rh43 Rh 0.00000 0.00000 0.50000 1.00000
Rh44 Rh 0.50000 0.00000 0.50000 1.00000
