CrCo3Se8
Alexandria ALEXAlex-ID: agm071443553 · Space group: P4_332 (#212)
Basic Information
Formula
CrCo3Se8
Alex-ID
agm071443553
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
941.01
ų
Cell a
9.7994
Å
Cell b
9.7994
Å
Cell c
9.7994
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CrCo3Se8
Cr
4.00 · 8.3%
Co
12.00 · 25.0%
Se
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0652
eV/atom
Formation energy
-0.2855
eV/atom
Corrected total energy
-249.3833
eV
Raw total energy
-249.3833
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.7563
Total magnetisation
8.2458
μB
Additional Information
Prototype ID
AB3C8_21_spg212
Decomposition
CoSe2 CrSe2
Computed at
2024-09-09 21:53:41.713447
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: agm071443553).
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 agm071443553
data_agm071443553
_cell_length_a 9.79937
_cell_length_b 9.79937
_cell_length_c 9.79937
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 941.00936
_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 0.12500 0.12500 1.00000
Cr2 Cr 0.37500 0.87500 0.62500 1.00000
Cr3 Cr 0.87500 0.62500 0.37500 1.00000
Cr4 Cr 0.62500 0.37500 0.87500 1.00000
Co1 Co 0.62500 0.86626 0.38374 1.00000
Co2 Co 0.87500 0.13374 0.88374 1.00000
Co3 Co 0.37500 0.36626 0.11626 1.00000
Co4 Co 0.12500 0.63374 0.61626 1.00000
Co5 Co 0.38374 0.62500 0.86626 1.00000
Co6 Co 0.88374 0.87500 0.13374 1.00000
Co7 Co 0.11626 0.37500 0.36626 1.00000
Co8 Co 0.61626 0.12500 0.63374 1.00000
Co9 Co 0.86626 0.38374 0.62500 1.00000
Co10 Co 0.13374 0.88374 0.87500 1.00000
Co11 Co 0.36626 0.11626 0.37500 1.00000
Co12 Co 0.63374 0.61626 0.12500 1.00000
Se1 Se 0.38154 0.87482 0.37175 1.00000
Se2 Se 0.11846 0.12518 0.87175 1.00000
Se3 Se 0.61846 0.37482 0.12825 1.00000
Se4 Se 0.88154 0.62518 0.62825 1.00000
Se5 Se 0.37175 0.38154 0.87482 1.00000
Se6 Se 0.87175 0.11846 0.12518 1.00000
Se7 Se 0.12825 0.61846 0.37482 1.00000
Se8 Se 0.62825 0.88154 0.62518 1.00000
Se9 Se 0.87482 0.37175 0.38154 1.00000
Se10 Se 0.12518 0.87175 0.11846 1.00000
Se11 Se 0.37482 0.12825 0.61846 1.00000
Se12 Se 0.62518 0.62825 0.88154 1.00000
Se13 Se 0.12482 0.13154 0.37825 1.00000
Se14 Se 0.37518 0.86846 0.87825 1.00000
Se15 Se 0.62482 0.36846 0.62175 1.00000
Se16 Se 0.87518 0.63154 0.12175 1.00000
Se17 Se 0.63154 0.12175 0.87518 1.00000
Se18 Se 0.36846 0.62175 0.62482 1.00000
Se19 Se 0.86846 0.87825 0.37518 1.00000
Se20 Se 0.13154 0.37825 0.12482 1.00000
Se21 Se 0.62175 0.62482 0.36846 1.00000
Se22 Se 0.12175 0.87518 0.63154 1.00000
Se23 Se 0.37825 0.12482 0.13154 1.00000
Se24 Se 0.87825 0.37518 0.86846 1.00000
Se25 Se 0.89220 0.89220 0.89220 1.00000
Se26 Se 0.60780 0.10780 0.39220 1.00000
Se27 Se 0.10780 0.39220 0.60780 1.00000
Se28 Se 0.39220 0.60780 0.10780 1.00000
Se29 Se 0.14220 0.64220 0.85780 1.00000
Se30 Se 0.35780 0.35780 0.35780 1.00000
Se31 Se 0.64220 0.85780 0.14220 1.00000
Se32 Se 0.85780 0.14220 0.64220 1.00000
