CaAl(CrS3)2
Alexandria ALEXAlex-ID: agm004960073 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_78_spg1
Ca(AlS2)2 Cr2S3 CaS CrS2
2022-07-17 18:12:02.037613
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960073).
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 agm004960073
data_agm004960073
_cell_length_a 6.26710
_cell_length_b 6.26692
_cell_length_c 6.60995
_cell_angle_alpha 61.70365
_cell_angle_beta 61.70156
_cell_angle_gamma 59.99879
_cell_volume 188.15230
_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
Ca1 Ca 0.80504 0.80508 0.58480 1.00000
Al1 Al 0.31963 0.31957 0.04118 1.00000
Cr1 Cr 0.51756 0.51751 0.44745 1.00000
Cr2 Cr 0.00938 0.00937 0.97192 1.00000
S1 S 0.60512 0.25508 0.23182 1.00000
S2 S 0.25504 0.90798 0.23184 1.00000
S3 S 0.90797 0.60515 0.23181 1.00000
S4 S 0.35629 0.72855 0.75815 1.00000
S5 S 0.72860 0.15701 0.75810 1.00000
S6 S 0.15697 0.35633 0.75814 1.00000
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