BaTcBSe
Alexandria ALEXAlex-ID: agm002018558 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_110_spg8
Tc7B3 BaSe TcB2
2021-09-28 10:04:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002018558).
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 agm002018558
data_agm002018558
_cell_length_a 3.65991
_cell_length_b 4.17367
_cell_length_c 6.62555
_cell_angle_alpha 71.64280
_cell_angle_beta 74.13311
_cell_angle_gamma 89.97961
_cell_volume 91.98841
_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
B1 B 0.00338 0.91926 0.25235 1.00000
Ba1 Ba 0.66561 0.57703 0.93635 1.00000
Se1 Se 0.32547 0.23892 0.61333 1.00000
Tc1 Tc 0.42956 0.84498 0.40131 1.00000
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