Co6As2Se3
Alexandria ALEXAlex-ID: agm071237881 · Space group: P4_332 (#212)
Basic Information
Formula
Co6As2Se3
Alex-ID
agm071237881
Elements
3
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
805.65
ų
Cell a
9.3050
Å
Cell b
9.3050
Å
Cell c
9.3050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Co6As2Se3
Co
24.00 · 54.5%
As
8.00 · 18.2%
Se
12.00 · 27.3%
Energy & Stability
Energy above hull
0.2214
eV/atom
Formation energy
-0.0383
eV/atom
Corrected total energy
-251.7402
eV
Raw total energy
-251.7402
eV
Electronic Structure
Indirect band gap
0.0278
eV
Direct band gap
0.0541
eV
DOS at Fermi level
46.8819
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
A2B3C6_798_spg212
Decomposition
Co9Se8 CoAs Co
Computed at
2024-08-06 04:31:11.650402
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: agm071237881).
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 agm071237881
data_agm071237881
_cell_length_a 9.30498
_cell_length_b 9.30498
_cell_length_c 9.30498
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 805.65047
_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
Co1 Co 0.25296 0.58067 0.69343 1.00000
Co2 Co 0.24704 0.41933 0.19343 1.00000
Co3 Co 0.74704 0.08067 0.80657 1.00000
Co4 Co 0.75296 0.91933 0.30657 1.00000
Co5 Co 0.69343 0.25296 0.58067 1.00000
Co6 Co 0.19343 0.24704 0.41933 1.00000
Co7 Co 0.80657 0.74704 0.08067 1.00000
Co8 Co 0.30657 0.75296 0.91933 1.00000
Co9 Co 0.58067 0.69343 0.25296 1.00000
Co10 Co 0.41933 0.19343 0.24704 1.00000
Co11 Co 0.08067 0.80657 0.74704 1.00000
Co12 Co 0.91933 0.30657 0.75296 1.00000
Co13 Co 0.83067 0.00296 0.05657 1.00000
Co14 Co 0.66933 0.99704 0.55657 1.00000
Co15 Co 0.33067 0.49704 0.94343 1.00000
Co16 Co 0.16933 0.50296 0.44343 1.00000
Co17 Co 0.50296 0.44343 0.16933 1.00000
Co18 Co 0.49704 0.94343 0.33067 1.00000
Co19 Co 0.99704 0.55657 0.66933 1.00000
Co20 Co 0.00296 0.05657 0.83067 1.00000
Co21 Co 0.94343 0.33067 0.49704 1.00000
Co22 Co 0.44343 0.16933 0.50296 1.00000
Co23 Co 0.05657 0.83067 0.00296 1.00000
Co24 Co 0.55657 0.66933 0.99704 1.00000
As1 As 0.84802 0.84802 0.84802 1.00000
As2 As 0.65198 0.15198 0.34802 1.00000
As3 As 0.15198 0.34802 0.65198 1.00000
As4 As 0.34802 0.65198 0.15198 1.00000
As5 As 0.09802 0.59802 0.90198 1.00000
As6 As 0.40198 0.40198 0.40198 1.00000
As7 As 0.59802 0.90198 0.09802 1.00000
As8 As 0.90198 0.09802 0.59802 1.00000
Se1 Se 0.12500 0.72571 0.52429 1.00000
Se2 Se 0.37500 0.27429 0.02429 1.00000
Se3 Se 0.87500 0.22571 0.97571 1.00000
Se4 Se 0.62500 0.77429 0.47571 1.00000
Se5 Se 0.52429 0.12500 0.72571 1.00000
Se6 Se 0.02429 0.37500 0.27429 1.00000
Se7 Se 0.97571 0.87500 0.22571 1.00000
Se8 Se 0.47571 0.62500 0.77429 1.00000
Se9 Se 0.72571 0.52429 0.12500 1.00000
Se10 Se 0.27429 0.02429 0.37500 1.00000
Se11 Se 0.22571 0.97571 0.87500 1.00000
Se12 Se 0.77429 0.47571 0.62500 1.00000
