LiNb2Te4Br10O
Alexandria ALEXAlex-ID: agm011229035 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E10_121_spg1
NbBr3O Te2Br NbBr5 LiBr Te
2025-02-03 15:40:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011229035).
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 agm011229035
data_agm011229035
_cell_length_a 9.37242
_cell_length_b 9.98579
_cell_length_c 10.56470
_cell_angle_alpha 71.56739
_cell_angle_beta 83.38951
_cell_angle_gamma 81.45894
_cell_volume 925.17929
_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
Li1 Li 0.56511 0.52184 0.45393 1.00000
Nb1 Nb 0.51620 0.15929 0.57762 1.00000
Nb2 Nb 0.42834 0.87687 0.43176 1.00000
Te1 Te 0.15878 0.01188 0.07166 1.00000
Te2 Te 0.79165 0.02317 0.92702 1.00000
Te3 Te 0.87450 0.01186 0.17318 1.00000
Te4 Te 0.07567 0.02096 0.82709 1.00000
Br1 Br 0.57483 0.34762 0.68740 1.00000
Br2 Br 0.62130 0.31451 0.35115 1.00000
Br3 Br 0.77860 0.02724 0.62604 1.00000
Br4 Br 0.26486 0.28263 0.54489 1.00000
Br5 Br 0.17834 0.01823 0.37512 1.00000
Br6 Br 0.43840 0.00115 0.81378 1.00000
Br7 Br 0.52072 0.02758 0.19031 1.00000
Br8 Br 0.33199 0.73963 0.65768 1.00000
Br9 Br 0.68430 0.73784 0.46059 1.00000
Br10 Br 0.36378 0.68941 0.32506 1.00000
O1 O 0.48263 0.01955 0.49859 1.00000
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