Sm3CuSe2
Alexandria ALEXAlex-ID: agm005756438 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_35_spg14
Sm6CuSe5 SmCu
2023-08-17 17:18:56.803382
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756438).
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 agm005756438
data_agm005756438
_cell_length_a 5.89081
_cell_length_b 8.37758
_cell_length_c 12.43679
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99730
_cell_volume 613.76425
_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 0.25009 0.61968 0.57896 1.00000
Sm2 Sm 0.25009 0.11968 0.92104 1.00000
Sm3 Sm 0.25009 0.62598 0.91415 1.00000
Sm4 Sm 0.25009 0.12598 0.58585 1.00000
Sm5 Sm 0.24981 0.63179 0.24773 1.00000
Sm6 Sm 0.24981 0.13179 0.25227 1.00000
Sm7 Sm 0.75019 0.86821 0.74773 1.00000
Sm8 Sm 0.75019 0.36821 0.75227 1.00000
Sm9 Sm 0.74991 0.87402 0.41415 1.00000
Sm10 Sm 0.74991 0.37402 0.08585 1.00000
Sm11 Sm 0.74991 0.88032 0.07896 1.00000
Sm12 Sm 0.74991 0.38032 0.42104 1.00000
Cu1 Cu 0.24992 0.87911 0.08563 1.00000
Cu2 Cu 0.24992 0.37911 0.41437 1.00000
Cu3 Cu 0.75008 0.62089 0.58563 1.00000
Cu4 Cu 0.75008 0.12089 0.91437 1.00000
Se1 Se 0.25019 0.87345 0.74698 1.00000
Se2 Se 0.25019 0.37345 0.75302 1.00000
Se3 Se 0.24992 0.87885 0.41700 1.00000
Se4 Se 0.24992 0.37885 0.08300 1.00000
Se5 Se 0.75008 0.62115 0.91700 1.00000
Se6 Se 0.75008 0.12115 0.58300 1.00000
Se7 Se 0.74981 0.62655 0.24698 1.00000
Se8 Se 0.74981 0.12655 0.25302 1.00000
