LaTh4S5
Alexandria ALEXAlex-ID: agm060147696 · 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
AB4C5_457_spg12
LaTh4S5
2024-11-12 13:36:04.909098
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm060147696).
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 agm060147696
data_agm060147696
_cell_length_a 14.64401
_cell_length_b 14.64401
_cell_length_c 14.64401
_cell_angle_alpha 164.04515
_cell_angle_beta 164.04515
_cell_angle_gamma 22.63769
_cell_volume 237.23663
_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 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.39879 0.39879 0.00000 1.00000
Th2 Th 0.79962 0.79962 0.00000 1.00000
Th3 Th 0.20038 0.20038 0.00000 1.00000
Th4 Th 0.60121 0.60121 0.00000 1.00000
S1 S 0.10082 0.10082 0.00000 1.00000
S2 S 0.50000 0.50000 0.00000 1.00000
S3 S 0.89918 0.89918 0.00000 1.00000
S4 S 0.29970 0.29970 0.00000 1.00000
S5 S 0.70030 0.70030 0.00000 1.00000
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