Ba3Te2Cl
Alexandria ALEXAlex-ID: agm005758730 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_103_spg139
BaTe Ba BaCl2
2023-08-29 14:43:35.771871
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758730).
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 agm005758730
data_agm005758730
_cell_length_a 4.99610
_cell_length_b 4.99611
_cell_length_c 10.72195
_cell_angle_alpha 103.47492
_cell_angle_beta 103.47512
_cell_angle_gamma 89.99091
_cell_volume 252.68413
_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 0.93423 0.93598 0.87396 1.00000
Ba2 Ba 0.26931 0.27064 0.54402 1.00000
Ba3 Ba 0.59925 0.60057 0.20390 1.00000
Te1 Te 0.09949 0.10076 0.20431 1.00000
Te2 Te 0.76915 0.77042 0.54361 1.00000
Cl1 Cl 0.43392 0.43576 0.87396 1.00000
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