TeIBr2
Alexandria ALEXAlex-ID: agm003630643 · Space group: Pnna (#52)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_1347_spg52
TeI TeI4 TeBr4
2022-04-14 05:08:15.238129
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003630643).
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 agm003630643
data_agm003630643
_cell_length_a 6.45176
_cell_length_b 8.26389
_cell_length_c 12.57226
_cell_angle_alpha 89.98636
_cell_angle_beta 89.99884
_cell_angle_gamma 89.99867
_cell_volume 670.31102
_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
Te1 Te 0.00008 0.24997 0.57924 1.00000
Te2 Te 0.99992 0.75003 0.42076 1.00000
Te3 Te 0.50009 0.24999 0.92075 1.00000
Te4 Te 0.49991 0.75001 0.07925 1.00000
I1 I 0.24966 0.56989 0.24993 1.00000
I2 I 0.75034 0.43011 0.75007 1.00000
I3 I 0.74964 0.93014 0.25009 1.00000
I4 I 0.25036 0.06986 0.74991 1.00000
Br1 Br 0.73622 0.88579 0.93533 1.00000
Br2 Br 0.26378 0.11421 0.06467 1.00000
Br3 Br 0.23621 0.61423 0.56468 1.00000
Br4 Br 0.76379 0.38577 0.43532 1.00000
Br5 Br 0.73609 0.38575 0.06481 1.00000
Br6 Br 0.26391 0.61425 0.93519 1.00000
Br7 Br 0.23608 0.11420 0.43518 1.00000
Br8 Br 0.76392 0.88580 0.56482 1.00000
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