SrLa2(ThAs2)3
Alexandria ALEXAlex-ID: agm034103510 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_166_spg12
LaTh4As5 La2ThAs3 SrThAs2
2025-02-22 08:05:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034103510).
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 agm034103510
data_agm034103510
_cell_length_a 9.68653
_cell_length_b 9.68653
_cell_length_c 8.67490
_cell_angle_alpha 76.76487
_cell_angle_beta 103.23513
_cell_angle_gamma 154.24362
_cell_volume 343.80804
_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
Sr1 Sr 0.50000 0.50000 0.00000 1.00000
La1 La 0.83336 0.16664 0.66720 1.00000
La2 La 0.16664 0.83336 0.33280 1.00000
Th1 Th 0.50000 0.50000 0.50000 1.00000
Th2 Th 0.83413 0.16587 0.16694 1.00000
Th3 Th 0.16587 0.83413 0.83306 1.00000
As1 As 0.32927 0.67073 0.92118 1.00000
As2 As 0.66475 0.33525 0.58793 1.00000
As3 As 0.67073 0.32927 0.07882 1.00000
As4 As 0.99786 0.00214 0.26132 1.00000
As5 As 0.00214 0.99786 0.73868 1.00000
As6 As 0.33525 0.66475 0.41207 1.00000
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