Sm3PtSe2
Alexandria ALEXAlex-ID: agm005642300 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Sm6PtSe5 SmPt
2023-08-24 20:56:32.751426
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642300).
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 agm005642300
data_agm005642300
_cell_length_a 7.31603
_cell_length_b 7.31603
_cell_length_c 13.13441
_cell_angle_alpha 100.94204
_cell_angle_beta 100.94204
_cell_angle_gamma 108.56923
_cell_volume 630.19771
_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
Sm1 Sm 0.16167 0.67592 0.82786 1.00000
Sm2 Sm 0.66619 0.15194 0.82786 1.00000
Sm3 Sm 0.08833 0.07408 0.67214 1.00000
Sm4 Sm 0.58381 0.59806 0.67214 1.00000
Sm5 Sm 0.01232 0.51232 0.50000 1.00000
Sm6 Sm 0.48768 0.98768 0.50000 1.00000
Sm7 Sm 0.40194 0.41619 0.32786 1.00000
Sm8 Sm 0.92592 0.91167 0.32786 1.00000
Sm9 Sm 0.84806 0.33381 0.17214 1.00000
Sm10 Sm 0.32408 0.83833 0.17214 1.00000
Sm11 Sm 0.23768 0.23768 0.00000 1.00000
Sm12 Sm 0.76232 0.76232 0.00000 1.00000
Pt1 Pt 0.91619 0.91619 0.83239 1.00000
Pt2 Pt 0.33381 0.83381 0.66761 1.00000
Pt3 Pt 0.16619 0.66619 0.33239 1.00000
Pt4 Pt 0.08381 0.08381 0.16761 1.00000
Se1 Se 0.99840 0.49840 0.99679 1.00000
Se2 Se 0.41965 0.41965 0.83931 1.00000
Se3 Se 0.83035 0.33035 0.66069 1.00000
Se4 Se 0.25160 0.25160 0.50321 1.00000
Se5 Se 0.74840 0.74840 0.49679 1.00000
Se6 Se 0.66965 0.16965 0.33931 1.00000
Se7 Se 0.58035 0.58035 0.16069 1.00000
Se8 Se 0.50160 0.00160 0.00321 1.00000
