Tb3I7Br
Alexandria ALEXAlex-ID: agm003584091 · Space group: P3m1 (#156)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_0_spg156
TbI3 Tb TbBr3
2022-04-02 21:05:43.446464
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003584091).
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 agm003584091
data_agm003584091
_cell_length_a 7.65097
_cell_length_b 8.62957
_cell_length_c 8.62957
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 493.43030
_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
Tb1 Tb 0.77966 0.49865 0.50135 1.00000
Tb2 Tb 0.77966 0.49865 0.99730 1.00000
Tb3 Tb 0.77966 0.00270 0.50135 1.00000
I1 I 0.01285 0.16805 0.83195 1.00000
I2 I 0.01285 0.16805 0.33610 1.00000
I3 I 0.02188 0.66667 0.33333 1.00000
I4 I 0.54793 0.83170 0.16830 1.00000
I5 I 0.54793 0.33661 0.16830 1.00000
I6 I 0.54793 0.83170 0.66339 1.00000
I7 I 0.01285 0.66390 0.83195 1.00000
Br1 Br 0.57188 0.33333 0.66667 1.00000
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