CrAsS
Alexandria ALEXAlex-ID: agm002183149 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_58_spg4
CrAs2 Cr2S3 As
2018-06-18 12:42:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002183149).
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
@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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# CIF generated by HEAS from Alexandria entry agm002183149
data_agm002183149
_cell_length_a 6.02004
_cell_length_b 6.01610
_cell_length_c 5.99026
_cell_angle_alpha 59.91761
_cell_angle_beta 89.99997
_cell_angle_gamma 89.99998
_cell_volume 187.72811
_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 0.50808 0.26466 0.24105 1.00000
Cr2 Cr 0.49192 0.73534 0.75895 1.00000
Cr3 Cr 0.00808 0.73534 0.25895 1.00000
Cr4 Cr 0.99192 0.26466 0.74105 1.00000
As1 As 0.64505 0.84378 0.34229 1.00000
As2 As 0.14505 0.15622 0.15771 1.00000
As3 As 0.85495 0.84378 0.84229 1.00000
As4 As 0.35495 0.15622 0.65771 1.00000
S1 S 0.12745 0.65418 0.65626 1.00000
S2 S 0.62745 0.34582 0.84374 1.00000
S3 S 0.37255 0.65418 0.15626 1.00000
S4 S 0.87255 0.34582 0.34374 1.00000
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