LaThCd4
Alexandria ALEXAlex-ID: agm005777939 · 空间群: I-4m2 (#119)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_479_spg119
La2ThCd6 ThCd2
2023-07-27 19:01:25.588584
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005777939).
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 agm005777939
data_agm005777939
_cell_length_a 4.43925
_cell_length_b 4.43925
_cell_length_c 9.27626
_cell_angle_alpha 103.84405
_cell_angle_beta 103.84405
_cell_angle_gamma 90.00000
_cell_volume 172.02162
_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
La1 La 0.25000 0.75000 0.50000 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.66945 0.16945 0.33890 1.00000
Cd2 Cd 0.57877 0.57877 0.15755 1.00000
Cd3 Cd 0.83055 0.33055 0.66110 1.00000
Cd4 Cd 0.42123 0.42123 0.84245 1.00000
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