TlCrCoS3
Alexandria ALEXAlex-ID: agm005035393 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_587_spg11
Tl2S CrS2 Co9S8 TlCr3S5
2022-07-07 08:05:06.885334
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035393).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005035393
data_agm005035393
_cell_length_a 3.50957
_cell_length_b 7.86622
_cell_length_c 9.62924
_cell_angle_alpha 116.64819
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 237.59721
_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
Tl1 Tl 0.25000 0.28241 0.27754 1.00000
Tl2 Tl 0.75000 0.71759 0.72246 1.00000
Cr1 Cr 0.25000 0.69517 0.16290 1.00000
Cr2 Cr 0.75000 0.30483 0.83710 1.00000
Co1 Co 0.25000 0.08073 0.60571 1.00000
Co2 Co 0.75000 0.91927 0.39429 1.00000
S1 S 0.75000 0.89641 0.15852 1.00000
S2 S 0.25000 0.10359 0.84148 1.00000
S3 S 0.25000 0.77143 0.42983 1.00000
S4 S 0.75000 0.22857 0.57017 1.00000
S5 S 0.75000 0.46375 0.11675 1.00000
S6 S 0.25000 0.53625 0.88325 1.00000
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