Ba3Te2Se
Alexandria ALEXAlex-ID: agm033596285 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_23_spg12
BaTe BaSe
2025-04-15 09:32:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033596285).
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 agm033596285
data_agm033596285
_cell_length_a 8.50938
_cell_length_b 8.50938
_cell_length_c 8.52624
_cell_angle_alpha 80.41192
_cell_angle_beta 99.58808
_cell_angle_gamma 60.02019
_cell_volume 504.25021
_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 0.57683 0.08010 0.75945 1.00000
Ba2 Ba 0.73694 0.26306 0.23964 1.00000
Ba3 Ba 0.42317 0.91990 0.24055 1.00000
Ba4 Ba 0.08010 0.57683 0.24055 1.00000
Ba5 Ba 0.91990 0.42317 0.75945 1.00000
Ba6 Ba 0.26306 0.73694 0.76036 1.00000
Te1 Te 0.00000 0.00000 0.00000 1.00000
Te2 Te 0.50000 0.50000 0.50000 1.00000
Te3 Te 0.83609 0.83609 0.50000 1.00000
Te4 Te 0.16391 0.16391 0.50000 1.00000
Se1 Se 0.33288 0.33288 0.00000 1.00000
Se2 Se 0.66712 0.66712 0.00000 1.00000
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