Ba2PrGaTe5
Alexandria ALEXAlex-ID: agm005160191 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
Pr2Te3 Ba(GaTe2)2 BaTe
2023-01-07 20:32:01.473498
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005160191).
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 agm005160191
data_agm005160191
_cell_length_a 4.56544
_cell_length_b 10.65526
_cell_length_c 14.29181
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.37060
_cell_volume 679.09648
_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
Ba1 Ba 0.87680 0.75360 0.82611 1.00000
Ba2 Ba 0.11985 0.23970 0.68623 1.00000
Ba3 Ba 0.12320 0.24640 0.32611 1.00000
Ba4 Ba 0.88015 0.76030 0.18623 1.00000
Pr1 Pr 0.79459 0.58917 0.52517 1.00000
Pr2 Pr 0.20541 0.41083 0.02517 1.00000
Ga1 Ga 0.56070 0.12140 0.92962 1.00000
Ga2 Ga 0.43930 0.87860 0.42962 1.00000
Te1 Te 0.35431 0.70861 0.00733 1.00000
Te2 Te 0.68445 0.36891 0.86585 1.00000
Te3 Te 0.49979 0.99957 0.76928 1.00000
Te4 Te 0.29529 0.59059 0.67693 1.00000
Te5 Te 0.95602 0.91204 0.53745 1.00000
Te6 Te 0.64569 0.29139 0.50733 1.00000
Te7 Te 0.31555 0.63109 0.36585 1.00000
Te8 Te 0.50021 0.00043 0.26928 1.00000
Te9 Te 0.70471 0.40941 0.17693 1.00000
Te10 Te 0.04398 0.08796 0.03745 1.00000
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