BaB2(HSe3)2
Alexandria ALEXAlex-ID: agm004575415 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_499_spg2
BaSe2 Ba2B4Se13 Ba(BH)12 H2Se
2022-06-23 18:38:26.073641
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575415).
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 agm004575415
data_agm004575415
_cell_length_a 6.61293
_cell_length_b 11.58986
_cell_length_c 10.45126
_cell_angle_alpha 137.59542
_cell_angle_beta 74.54815
_cell_angle_gamma 71.27420
_cell_volume 314.74459
_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 0.50000 0.00000 0.50000 1.00000
B1 B 0.77761 0.42189 0.68538 1.00000
B2 B 0.22239 0.57811 0.31462 1.00000
H1 H 0.00106 0.67614 0.66329 1.00000
H2 H 0.99894 0.32386 0.33671 1.00000
Se1 Se 0.44984 0.48202 0.88707 1.00000
Se2 Se 0.03492 0.48824 0.21087 1.00000
Se3 Se 0.14127 0.73951 0.62581 1.00000
Se4 Se 0.96508 0.51176 0.78913 1.00000
Se5 Se 0.85873 0.26049 0.37419 1.00000
Se6 Se 0.55016 0.51798 0.11293 1.00000
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