BaSbSe2F
Alexandria ALEXAlex-ID: agm003227135 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_85_spg2
Ba(SbSe2)2 BaF2
2021-12-07 21:51:50.444542
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003227135).
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 agm003227135
data_agm003227135
_cell_length_a 6.28586
_cell_length_b 6.36045
_cell_length_c 14.76728
_cell_angle_alpha 91.07061
_cell_angle_beta 89.91781
_cell_angle_gamma 89.98138
_cell_volume 590.30462
_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 0.25112 0.50598 0.60380 1.00000
Ba2 Ba 0.24892 0.99667 0.39629 1.00000
Ba3 Ba 0.74888 0.49402 0.39620 1.00000
Ba4 Ba 0.75108 0.00333 0.60371 1.00000
Sb1 Sb 0.77991 0.02012 0.13726 1.00000
Sb2 Sb 0.27994 0.44802 0.13803 1.00000
Sb3 Sb 0.22009 0.97988 0.86274 1.00000
Sb4 Sb 0.72006 0.55198 0.86197 1.00000
Se1 Se 0.29658 0.57154 0.88047 1.00000
Se2 Se 0.24989 0.00661 0.69110 1.00000
Se3 Se 0.24998 0.48977 0.30941 1.00000
Se4 Se 0.70342 0.42846 0.11953 1.00000
Se5 Se 0.75002 0.51023 0.69059 1.00000
Se6 Se 0.79606 0.96186 0.88039 1.00000
Se7 Se 0.20394 0.03814 0.11961 1.00000
Se8 Se 0.75011 0.99339 0.30890 1.00000
F1 F 0.00006 0.25135 0.50133 1.00000
F2 F 0.49999 0.24885 0.50131 1.00000
F3 F 0.50001 0.75115 0.49869 1.00000
F4 F 0.99994 0.74865 0.49867 1.00000
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