La3As2Se
Alexandria ALEXAlex-ID: agm040465047 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2988_spg70
La3As2Se
2024-12-02 20:10:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040465047).
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 agm040465047
data_agm040465047
_cell_length_a 14.46228
_cell_length_b 13.79058
_cell_length_c 7.54058
_cell_angle_alpha 79.50507
_cell_angle_beta 69.65283
_cell_angle_gamma 30.84210
_cell_volume 701.39888
_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 0.16777 0.66774 0.32650 1.00000
La2 La 0.66774 0.16777 0.83799 1.00000
La3 La 0.08223 0.58226 0.92350 1.00000
La4 La 0.58226 0.08223 0.41201 1.00000
La5 La 0.00550 0.49450 0.49450 1.00000
La6 La 0.49450 0.00550 0.00550 1.00000
La7 La 0.41201 0.92350 0.58226 1.00000
La8 La 0.92350 0.41201 0.08223 1.00000
La9 La 0.83799 0.32650 0.66774 1.00000
La10 La 0.32650 0.83799 0.16777 1.00000
La11 La 0.24450 0.75550 0.75550 1.00000
La12 La 0.75550 0.24450 0.24450 1.00000
As1 As 0.50055 0.50055 0.99945 1.00000
As2 As 0.91621 0.91621 0.08379 1.00000
As3 As 0.33379 0.33379 0.16621 1.00000
As4 As 0.74945 0.74945 0.25055 1.00000
As5 As 0.25055 0.25055 0.74945 1.00000
As6 As 0.16621 0.16621 0.33379 1.00000
As7 As 0.08379 0.08379 0.91621 1.00000
As8 As 0.99945 0.99945 0.50055 1.00000
Se1 Se 0.41669 0.41669 0.58331 1.00000
Se2 Se 0.83331 0.83331 0.66669 1.00000
Se3 Se 0.66669 0.66669 0.83331 1.00000
Se4 Se 0.58331 0.58331 0.41669 1.00000
