Ba2CaTe3
Alexandria ALEXAlex-ID: agm005651288 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
CaTe BaTe
2023-08-07 08:07:23.088704
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651288).
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 agm005651288
data_agm005651288
_cell_length_a 8.41217
_cell_length_b 8.41217
_cell_length_c 15.34506
_cell_angle_alpha 100.48705
_cell_angle_beta 100.48705
_cell_angle_gamma 109.63097
_cell_volume 970.40345
_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 0.99824 0.49824 0.99648 1.00000
Ba2 Ba 0.41803 0.41803 0.83605 1.00000
Ba3 Ba 0.83197 0.33197 0.66395 1.00000
Ba4 Ba 0.25176 0.25176 0.50352 1.00000
Ba5 Ba 0.74824 0.74824 0.49648 1.00000
Ba6 Ba 0.66803 0.16803 0.33605 1.00000
Ba7 Ba 0.58197 0.58197 0.16395 1.00000
Ba8 Ba 0.50176 0.00176 0.00352 1.00000
Ca1 Ca 0.91622 0.91622 0.83243 1.00000
Ca2 Ca 0.33378 0.83378 0.66757 1.00000
Ca3 Ca 0.16622 0.66622 0.33243 1.00000
Ca4 Ca 0.08378 0.08378 0.16757 1.00000
Te1 Te 0.16403 0.68182 0.82596 1.00000
Te2 Te 0.66192 0.14414 0.82596 1.00000
Te3 Te 0.08597 0.06818 0.67404 1.00000
Te4 Te 0.58808 0.60586 0.67404 1.00000
Te5 Te 0.02006 0.52006 0.50000 1.00000
Te6 Te 0.47994 0.97994 0.50000 1.00000
Te7 Te 0.39414 0.41192 0.32596 1.00000
Te8 Te 0.93182 0.91403 0.32596 1.00000
Te9 Te 0.85586 0.33808 0.17404 1.00000
Te10 Te 0.31818 0.83597 0.17404 1.00000
Te11 Te 0.22994 0.22994 0.00000 1.00000
Te12 Te 0.77006 0.77006 1.00000 1.00000
