BaGdCuTe3
Alexandria ALEXAlex-ID: agm002147307 · 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
BaGdCuTe3
2018-07-07 08:44:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002147307).
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 agm002147307
data_agm002147307
_cell_length_a 4.46899
_cell_length_b 7.81937
_cell_length_c 11.54726
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.60810
_cell_volume 386.68162
_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
Gd1 Gd 0.00000 0.00000 0.50000 1.00000
Gd2 Gd 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.36257 0.72528 0.93673 1.00000
Te2 Te 0.93107 0.86151 0.25000 1.00000
Te3 Te 0.63743 0.27472 0.43673 1.00000
Te4 Te 0.63743 0.27472 0.06327 1.00000
Te5 Te 0.36257 0.72528 0.56327 1.00000
Te6 Te 0.06893 0.13849 0.75000 1.00000
Ba1 Ba 0.25067 0.50104 0.25000 1.00000
Ba2 Ba 0.74933 0.49896 0.75000 1.00000
Cu1 Cu 0.46578 0.93284 0.75000 1.00000
Cu2 Cu 0.53422 0.06716 0.25000 1.00000
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