Ho6As3PS2
Alexandria ALEXAlex-ID: agm004610285 · 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_28_spg12
Ho2PS Ho4As3S
2022-06-28 20:15:49.025515
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004610285).
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 agm004610285
data_agm004610285
_cell_length_a 4.02113
_cell_length_b 8.01568
_cell_length_c 8.97495
_cell_angle_alpha 102.78041
_cell_angle_beta 102.94523
_cell_angle_gamma 90.00000
_cell_volume 274.57031
_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
Ho1 Ho 0.33613 0.91831 0.67226 1.00000
Ho2 Ho 0.66591 0.58304 0.33182 1.00000
Ho3 Ho 0.66387 0.08169 0.32774 1.00000
Ho4 Ho 0.00008 0.24379 0.00016 1.00000
Ho5 Ho 0.99992 0.75621 0.99984 1.00000
Ho6 Ho 0.33409 0.41696 0.66818 1.00000
As1 As 0.50000 0.50000 0.00000 1.00000
As2 As 0.83193 0.16746 0.66386 1.00000
As3 As 0.16807 0.83254 0.33614 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
S1 S 0.83237 0.66469 0.66474 1.00000
S2 S 0.16763 0.33531 0.33526 1.00000
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