SmEr(ThAs2)2
Alexandria ALEXAlex-ID: agm017441697 · 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
ABC2D4_12_spg121
Sm2ThAs3 SmTh4As5 Er3ThAs4
2025-07-01 16:15:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017441697).
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 agm017441697
data_agm017441697
_cell_length_a 7.28527
_cell_length_b 7.28527
_cell_length_c 7.28527
_cell_angle_alpha 131.71777
_cell_angle_beta 131.71777
_cell_angle_gamma 70.67515
_cell_volume 211.04442
_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
Sm1 Sm 0.50000 0.50000 0.00000 1.00000
Er1 Er 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.25000 0.75000 0.50000 1.00000
Th2 Th 0.75000 0.25000 0.50000 1.00000
As1 As 0.00000 0.50000 0.50000 1.00000
As2 As 0.50000 0.00000 0.50000 1.00000
As3 As 0.75376 0.75376 0.00000 1.00000
As4 As 0.24624 0.24624 0.00000 1.00000
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