TaBr3
Alexandria ALEXAlex-ID: agm005522331 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_1367_spg194
Ta2Br5 TaBr5
2023-07-10 19:41:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005522331).
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 agm005522331
data_agm005522331
_cell_length_a 8.79541
_cell_length_b 8.79541
_cell_length_c 6.71487
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 449.86353
_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
Br1 Br 0.50000 0.00000 0.00000 1.00000
Br2 Br 0.50000 0.00000 0.50000 1.00000
Br3 Br 0.00000 0.50000 0.00000 1.00000
Br4 Br 0.50000 0.50000 0.00000 1.00000
Br5 Br 0.50000 0.50000 0.50000 1.00000
Br6 Br 0.00000 0.50000 0.50000 1.00000
Br7 Br 0.87132 0.74264 0.25000 1.00000
Br8 Br 0.12868 0.25736 0.75000 1.00000
Br9 Br 0.25736 0.12868 0.25000 1.00000
Br10 Br 0.87132 0.12868 0.25000 1.00000
Br11 Br 0.12868 0.87132 0.75000 1.00000
Br12 Br 0.74264 0.87132 0.75000 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.00000 0.00000 0.50000 1.00000
Ta3 Ta 0.33333 0.66667 0.25000 1.00000
Ta4 Ta 0.66667 0.33333 0.75000 1.00000
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