BaTmTe3Rh
Alexandria ALEXAlex-ID: agm002309727 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_0_spg63
Te8Rh9 TmTeRh Ba(TmTe2)2 BaTe
2019-01-13 03:36:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002309727).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm002309727
data_agm002309727
_cell_length_a 4.31906
_cell_length_b 7.98962
_cell_length_c 11.04771
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.66790
_cell_volume 367.06526
_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
Rh1 Rh 0.52159 0.04446 0.25000 1.00000
Rh2 Rh 0.47841 0.95554 0.75000 1.00000
Tm1 Tm 0.00000 0.00000 0.00000 1.00000
Tm2 Tm 0.00000 0.00000 0.50000 1.00000
Te1 Te 0.36571 0.73113 0.93892 1.00000
Te2 Te 0.92373 0.84849 0.25000 1.00000
Te3 Te 0.63429 0.26887 0.43892 1.00000
Te4 Te 0.63429 0.26887 0.06108 1.00000
Te5 Te 0.36571 0.73113 0.56108 1.00000
Te6 Te 0.07627 0.15151 0.75000 1.00000
Ba1 Ba 0.24811 0.49700 0.25000 1.00000
Ba2 Ba 0.75189 0.50300 0.75000 1.00000
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