Pm2Sm4S9
Alexandria ALEXAlex-ID: agm005643286 · Space group: P-3c1 (#165)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C9_0_spg9
PmSmS3 Sm2S3
2023-06-17 00:43:09.765436
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643286).
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 agm005643286
data_agm005643286
_cell_length_a 7.10921
_cell_length_b 7.10941
_cell_length_c 18.82655
_cell_angle_alpha 89.99629
_cell_angle_beta 90.00516
_cell_angle_gamma 60.00106
_cell_volume 824.06363
_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 0.99968 0.00007 0.35297 1.00000
Pm2 Pm 0.99975 0.99990 0.14692 1.00000
Pm3 Pm 0.00032 0.99993 0.64703 1.00000
Pm4 Pm 0.00025 0.00010 0.85308 1.00000
Sm1 Sm 0.33339 0.33336 0.98129 1.00000
Sm2 Sm 0.33328 0.33334 0.48136 1.00000
Sm3 Sm 0.66661 0.66664 0.01871 1.00000
Sm4 Sm 0.33295 0.33333 0.18603 1.00000
Sm5 Sm 0.66672 0.66666 0.51864 1.00000
Sm6 Sm 0.66633 0.66663 0.31394 1.00000
Sm7 Sm 0.33367 0.33337 0.68606 1.00000
Sm8 Sm 0.66705 0.66667 0.81397 1.00000
S1 S 0.00037 0.29807 0.75004 1.00000
S2 S 0.29831 0.70189 0.75008 1.00000
S3 S 0.70225 0.00008 0.75004 1.00000
S4 S 0.99963 0.70193 0.24996 1.00000
S5 S 0.70169 0.29811 0.24992 1.00000
S6 S 0.29775 0.99992 0.24996 1.00000
S7 S 0.66372 0.96481 0.41643 1.00000
S8 S 0.96465 0.37120 0.41648 1.00000
S9 S 0.37097 0.66417 0.41652 1.00000
S10 S 0.62846 0.03527 0.08353 1.00000
S11 S 0.33584 0.62872 0.08349 1.00000
S12 S 0.03531 0.33563 0.08339 1.00000
S13 S 0.33628 0.03519 0.58357 1.00000
S14 S 0.03535 0.62880 0.58352 1.00000
S15 S 0.62903 0.33583 0.58348 1.00000
S16 S 0.37154 0.96473 0.91647 1.00000
S17 S 0.66416 0.37128 0.91651 1.00000
S18 S 0.96469 0.66437 0.91661 1.00000
