Ba2SmSe3
Alexandria ALEXAlex-ID: agm005757060 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
SmSe BaSe
2023-08-24 21:00:54.229176
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757060).
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 agm005757060
data_agm005757060
_cell_length_a 7.82871
_cell_length_b 7.82871
_cell_length_c 14.19331
_cell_angle_alpha 100.64772
_cell_angle_beta 100.64772
_cell_angle_gamma 109.27065
_cell_volume 778.18200
_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
Ba1 Ba 0.99738 0.49738 0.99476 1.00000
Ba2 Ba 0.41911 0.41911 0.83823 1.00000
Ba3 Ba 0.83089 0.33089 0.66177 1.00000
Ba4 Ba 0.25262 0.25262 0.50524 1.00000
Ba5 Ba 0.74738 0.74738 0.49476 1.00000
Ba6 Ba 0.66911 0.16911 0.33823 1.00000
Ba7 Ba 0.58089 0.58089 0.16177 1.00000
Ba8 Ba 0.50262 0.00262 0.00524 1.00000
Sm1 Sm 0.91632 0.91632 0.83263 1.00000
Sm2 Sm 0.33368 0.83368 0.66737 1.00000
Sm3 Sm 0.16632 0.66632 0.33263 1.00000
Sm4 Sm 0.08368 0.08368 0.16737 1.00000
Se1 Se 0.16228 0.68788 0.82367 1.00000
Se2 Se 0.66139 0.13579 0.82367 1.00000
Se3 Se 0.08772 0.06212 0.67633 1.00000
Se4 Se 0.58861 0.61421 0.67633 1.00000
Se5 Se 0.02847 0.52847 0.50000 1.00000
Se6 Se 0.47153 0.97153 0.50000 1.00000
Se7 Se 0.38579 0.41139 0.32367 1.00000
Se8 Se 0.93788 0.91228 0.32367 1.00000
Se9 Se 0.86421 0.33861 0.17633 1.00000
Se10 Se 0.31212 0.83772 0.17633 1.00000
Se11 Se 0.22153 0.22153 1.00000 1.00000
Se12 Se 0.77847 0.77847 0.00000 1.00000
