PmHf(CrS3)2
Alexandria ALEXAlex-ID: agm004960069 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
Cr2S3 Pm2HfS5 HfS2 Pm(Cr3S4)2
2022-08-02 22:06:12.284584
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960069).
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 agm004960069
data_agm004960069
_cell_length_a 6.44456
_cell_length_b 6.44353
_cell_length_c 6.85695
_cell_angle_alpha 61.92007
_cell_angle_beta 61.89634
_cell_angle_gamma 59.99446
_cell_volume 206.94526
_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
Pm1 Pm 0.80404 0.80437 0.58749 1.00000
Hf1 Hf 0.31960 0.31916 0.04214 1.00000
Cr1 Cr 0.51292 0.51295 0.46091 1.00000
Cr2 Cr 0.00586 0.00566 0.98243 1.00000
S1 S 0.61514 0.24557 0.23471 1.00000
S2 S 0.24565 0.90436 0.23440 1.00000
S3 S 0.90457 0.61516 0.23496 1.00000
S4 S 0.35367 0.74141 0.74583 1.00000
S5 S 0.74153 0.15892 0.74590 1.00000
S6 S 0.15860 0.35404 0.74643 1.00000
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