LaPm3As4
Alexandria ALEXAlex-ID: agm047698043 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_1270_spg13
PmAs LaAs
2025-01-20 10:58:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047698043).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm047698043
data_agm047698043
_cell_length_a 7.40113
_cell_length_b 8.55442
_cell_length_c 7.39869
_cell_angle_alpha 90.00000
_cell_angle_beta 109.50124
_cell_angle_gamma 90.00000
_cell_volume 441.55703
_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 0.12581 0.75000 1.00000
La2 La 0.00000 0.87419 0.25000 1.00000
Pm1 Pm 0.00000 0.62406 0.75000 1.00000
Pm2 Pm 0.00000 0.37594 0.25000 1.00000
Pm3 Pm 0.50000 0.37585 0.75000 1.00000
Pm4 Pm 0.50000 0.87378 0.75000 1.00000
Pm5 Pm 0.50000 0.62415 0.25000 1.00000
Pm6 Pm 0.50000 0.12622 0.25000 1.00000
As1 As 0.25173 0.37734 0.00215 1.00000
As2 As 0.25437 0.12734 0.49981 1.00000
As3 As 0.25173 0.62266 0.50215 1.00000
As4 As 0.25437 0.87266 0.99981 1.00000
As5 As 0.74563 0.12734 0.00019 1.00000
As6 As 0.74827 0.37734 0.49785 1.00000
As7 As 0.74563 0.87266 0.50019 1.00000
As8 As 0.74827 0.62266 0.99785 1.00000
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