Ba3TeI2
Alexandria ALEXAlex-ID: agm005691029 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
Ba3Te2I Ba BaI2
2023-08-25 06:31:37.014870
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691029).
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 agm005691029
data_agm005691029
_cell_length_a 8.64132
_cell_length_b 8.63681
_cell_length_c 8.61698
_cell_angle_alpha 80.46378
_cell_angle_beta 59.90654
_cell_angle_gamma 70.70638
_cell_volume 525.17775
_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 0.57881 0.23553 0.34206 1.00000
Ba2 Ba 0.73422 0.76807 0.00000 1.00000
Ba3 Ba 0.42119 0.76447 0.65794 1.00000
Ba4 Ba 0.07913 0.76447 0.34206 1.00000
Ba5 Ba 0.92087 0.23553 0.65794 1.00000
Ba6 Ba 0.26578 0.23193 1.00000 1.00000
Te1 Te 0.33245 0.00000 0.33510 1.00000
Te2 Te 0.66755 1.00000 0.66490 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
I2 I 0.50000 0.50000 0.00000 1.00000
I3 I 0.83657 0.50000 0.32687 1.00000
I4 I 0.16343 0.50000 0.67313 1.00000
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