KInAs3H7O13
Alexandria ALEXAlex-ID: agm005226462 · 空间群: Pc (#7)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D7E13_3_spg7
KInAs3H7O13
2024-10-05 10:25:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226462).
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 agm005226462
data_agm005226462
_cell_length_a 4.89282
_cell_length_b 8.86191
_cell_length_c 14.41233
_cell_angle_alpha 90.00000
_cell_angle_beta 94.39929
_cell_angle_gamma 90.00000
_cell_volume 623.07323
_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
K1 K 0.16947 0.00647 0.50914 1.00000
K2 K 0.66947 0.99353 0.00914 1.00000
In1 In 0.24758 0.22776 0.75332 1.00000
In2 In 0.74758 0.77224 0.25332 1.00000
As1 As 0.70155 0.34791 0.59974 1.00000
As2 As 0.29437 0.64043 0.40321 1.00000
As3 As 0.79437 0.35957 0.90321 1.00000
As4 As 0.20155 0.65209 0.09974 1.00000
As5 As 0.74562 0.95676 0.74688 1.00000
As6 As 0.24562 0.04324 0.24688 1.00000
H1 H 0.38602 0.34412 0.47480 1.00000
H2 H 0.61157 0.67312 0.52697 1.00000
H3 H 0.11157 0.32688 0.02697 1.00000
H4 H 0.88602 0.65588 0.97480 1.00000
H5 H 0.47602 0.76744 0.80373 1.00000
H6 H 0.51424 0.23117 0.19116 1.00000
H7 H 0.01424 0.76883 0.69116 1.00000
H8 H 0.97602 0.23256 0.30373 1.00000
H9 H 0.34383 0.58281 0.70983 1.00000
H10 H 0.64377 0.41660 0.28761 1.00000
H11 H 0.14377 0.58340 0.78761 1.00000
H12 H 0.84383 0.41719 0.20983 1.00000
H13 H 0.97715 0.50068 0.51292 1.00000
H14 H 0.47715 0.49932 0.01292 1.00000
O1 O 0.82905 0.52043 0.56247 1.00000
O2 O 0.17449 0.47505 0.44502 1.00000
O3 O 0.67449 0.52495 0.94502 1.00000
O4 O 0.32905 0.47957 0.06247 1.00000
O5 O 0.48278 0.05129 0.68835 1.00000
O6 O 0.49882 0.94850 0.30975 1.00000
O7 O 0.99882 0.05150 0.80975 1.00000
O8 O 0.98278 0.94871 0.18835 1.00000
O9 O 0.48666 0.39796 0.68261 1.00000
O10 O 0.51447 0.59848 0.31931 1.00000
O11 O 0.01447 0.40152 0.81931 1.00000
O12 O 0.98666 0.60204 0.18261 1.00000
O13 O 0.62319 0.83774 0.83193 1.00000
O14 O 0.37805 0.15654 0.16060 1.00000
O15 O 0.87805 0.84346 0.66060 1.00000
O16 O 0.12319 0.16226 0.33193 1.00000
O17 O 0.96307 0.22601 0.62760 1.00000
O18 O 0.03921 0.76813 0.37425 1.00000
O19 O 0.53921 0.23187 0.87425 1.00000
O20 O 0.46307 0.77399 0.12760 1.00000
O21 O 0.52185 0.26457 0.50282 1.00000
O22 O 0.46981 0.74123 0.49596 1.00000
O23 O 0.96981 0.25877 0.99596 1.00000
O24 O 0.02185 0.73543 0.00282 1.00000
O25 O 0.24297 0.65406 0.74811 1.00000
O26 O 0.74297 0.34594 0.24811 1.00000
