LiTa2Te4Br10O
Alexandria ALEXAlex-ID: agm005273085 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E10_32_spg1
Te2Br TaBr3O TaBr5 LiBr Te
2023-05-07 21:34:56.514352
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273085).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005273085
data_agm005273085
_cell_length_a 8.07573
_cell_length_b 7.25606
_cell_length_c 11.99987
_cell_angle_alpha 87.29626
_cell_angle_beta 94.92695
_cell_angle_gamma 104.02417
_cell_volume 679.43593
_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 0.41351 0.14957 0.44689 1.00000
Ta1 Ta 0.54010 0.44298 0.65212 1.00000
Ta2 Ta 0.46779 0.59084 0.34254 1.00000
Te1 Te 0.05724 0.78333 0.93198 1.00000
Te2 Te 0.94244 0.23422 0.04909 1.00000
Te3 Te 0.83157 0.00891 0.86524 1.00000
Te4 Te 0.16605 0.00681 0.11697 1.00000
Br1 Br 0.59687 0.32900 0.85654 1.00000
Br2 Br 0.39345 0.67769 0.71524 1.00000
Br3 Br 0.82895 0.68250 0.66334 1.00000
Br4 Br 0.26194 0.18563 0.63498 1.00000
Br5 Br 0.27590 0.79792 0.40252 1.00000
Br6 Br 0.69288 0.19772 0.58455 1.00000
Br7 Br 0.73195 0.84444 0.35372 1.00000
Br8 Br 0.18187 0.31718 0.32961 1.00000
Br9 Br 0.61127 0.34230 0.28063 1.00000
Br10 Br 0.39770 0.67864 0.13509 1.00000
O1 O 0.50020 0.50891 0.49521 1.00000
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