Cr2HgS4
Alexandria ALEXAlex-ID: agm005234036 · Space group: Fd-3m (#227)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_6_spg74
Hg CrS2
2022-12-12 10:32:08.341999
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234036).
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 agm005234036
data_agm005234036
_cell_length_a 7.30775
_cell_length_b 7.30775
_cell_length_c 7.30775
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 275.95320
_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 0.62500 0.62500 0.62500 1.00000
Cr2 Cr 0.12500 0.62500 0.62500 1.00000
Cr3 Cr 0.62500 0.62500 0.12500 1.00000
Cr4 Cr 0.62500 0.12500 0.62500 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Hg2 Hg 0.25000 0.25000 0.25000 1.00000
S1 S 0.39204 0.82388 0.39204 1.00000
S2 S 0.85796 0.85796 0.42612 1.00000
S3 S 0.85796 0.85796 0.85796 1.00000
S4 S 0.42612 0.85796 0.85796 1.00000
S5 S 0.39204 0.39204 0.39204 1.00000
S6 S 0.82388 0.39204 0.39204 1.00000
S7 S 0.85796 0.42612 0.85796 1.00000
S8 S 0.39204 0.39204 0.82388 1.00000
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