Na2TeBr4
Alexandria ALEXAlex-ID: agm003446331 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_755_spg139
Te2Br TeBr4 NaBr
2022-02-18 01:55:33.057064
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003446331).
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 agm003446331
data_agm003446331
_cell_length_a 7.57271
_cell_length_b 7.57271
_cell_length_c 6.67058
_cell_angle_alpha 124.58445
_cell_angle_beta 124.58445
_cell_angle_gamma 90.00000
_cell_volume 228.11583
_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
Na1 Na 0.75000 0.25000 0.50000 1.00000
Na2 Na 0.25000 0.75000 0.50000 1.00000
Te1 Te 0.50000 0.50000 0.00000 1.00000
Br1 Br 0.76022 0.24443 0.00465 1.00000
Br2 Br 0.24443 0.76022 0.00465 1.00000
Br3 Br 0.75557 0.75557 0.99535 1.00000
Br4 Br 0.23978 0.23978 0.99535 1.00000
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