LaHSO5
Alexandria ALEXAlex-ID: agm006798232 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD5_6_spg14
LaHSO5
2024-12-03 08:38:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006798232).
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 agm006798232
data_agm006798232
_cell_length_a 4.56984
_cell_length_b 12.67573
_cell_length_c 7.30498
_cell_angle_alpha 90.00000
_cell_angle_beta 110.55653
_cell_angle_gamma 90.00000
_cell_volume 396.20547
_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 0.65725 0.93578 0.29854 1.00000
La2 La 0.34275 0.43578 0.20146 1.00000
La3 La 0.34275 0.06422 0.70146 1.00000
La4 La 0.65725 0.56422 0.79854 1.00000
H1 H 0.71905 0.15352 0.47443 1.00000
H2 H 0.28095 0.65352 0.02557 1.00000
H3 H 0.28095 0.84648 0.52557 1.00000
H4 H 0.71905 0.34648 0.97443 1.00000
S1 S 0.90577 0.85404 0.89116 1.00000
S2 S 0.09423 0.35404 0.60884 1.00000
S3 S 0.09423 0.14596 0.10884 1.00000
S4 S 0.90577 0.64596 0.39116 1.00000
O1 O 0.97416 0.90449 0.72694 1.00000
O2 O 0.02584 0.40449 0.77306 1.00000
O3 O 0.02584 0.09551 0.27306 1.00000
O4 O 0.97416 0.59551 0.22694 1.00000
O5 O 0.19118 0.83500 0.06169 1.00000
O6 O 0.80882 0.33500 0.43831 1.00000
O7 O 0.80882 0.16500 0.93831 1.00000
O8 O 0.19118 0.66500 0.56169 1.00000
O9 O 0.69443 0.92839 0.95037 1.00000
O10 O 0.30557 0.42839 0.54963 1.00000
O11 O 0.30557 0.07161 0.04963 1.00000
O12 O 0.69443 0.57161 0.45037 1.00000
O13 O 0.73697 0.75372 0.82434 1.00000
O14 O 0.26303 0.25372 0.67566 1.00000
O15 O 0.26303 0.24628 0.17566 1.00000
O16 O 0.73697 0.74628 0.32434 1.00000
O17 O 0.73893 0.08415 0.53752 1.00000
O18 O 0.26107 0.58415 0.96248 1.00000
O19 O 0.26107 0.91585 0.46248 1.00000
O20 O 0.73893 0.41585 0.03752 1.00000
