Na2SmGaS4
Alexandria ALEXAlex-ID: agm004870146 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_74_spg74
NaSmS2 NaGaS2
2023-01-26 08:43:54.600378
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004870146).
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 agm004870146
data_agm004870146
_cell_length_a 7.89976
_cell_length_b 7.89976
_cell_length_c 8.12996
_cell_angle_alpha 120.97272
_cell_angle_beta 120.97276
_cell_angle_gamma 90.66181
_cell_volume 345.62375
_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
Na1 Na 0.50000 0.00000 0.00000 1.00000
Na2 Na 0.50000 0.00000 0.50000 1.00000
Na3 Na 0.00000 0.00000 0.50000 1.00000
Na4 Na 0.50000 0.50000 1.00000 1.00000
Sm1 Sm 0.00000 0.50000 0.00001 1.00000
Sm2 Sm 1.00000 0.50000 0.49999 1.00000
Ga1 Ga 0.50000 0.50000 0.50000 1.00000
Ga2 Ga 0.99999 0.00000 1.00000 1.00000
S1 S 0.23895 0.75630 0.99765 1.00000
S2 S 0.74370 0.26105 0.50235 1.00000
S3 S 0.25630 0.73894 0.49765 1.00000
S4 S 0.76106 0.24370 0.00235 1.00000
S5 S 0.74971 0.74991 0.95687 1.00000
S6 S 0.75009 0.75029 0.54313 1.00000
S7 S 0.24990 0.24972 0.45687 1.00000
S8 S 0.25028 0.25009 0.04313 1.00000
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