K2AsH13O10
Alexandria ALEXAlex-ID: agm005228416 · 空间群: Cc (#9)
基础信息
化学式
K2AsH13O10
Alex-ID
agm005228416
元素数
4
位点数
52
空间群
Cc (#9)
晶系
monoclinic
体积
566.05
ų
晶胞参数 a
6.6405
Å
晶胞参数 b
6.6405
Å
晶胞参数 c
12.8689
Å
α 角
87.29
°
β 角
87.29
°
γ 角
91.18
°
组成
元素组成（原子分数）
组成信息
化学式
K2AsH13O10
K
4.00 · 7.7%
As
2.00 · 3.8%
H
26.00 · 50.0%
O
20.00 · 38.5%
能量与稳定性
凸包上方能量
0.0021
eV/atom
形成能
-1.5502
eV/atom
校正后总能量
-277.7148
eV
原始总能量
-263.6690
eV
电子结构
间接带隙
4.2113
eV
直接带隙
4.2847
eV
费米能级态密度
0.0000
总磁矩
0.1449
μB
其他信息
原型 ID
AB2C10D13_2_spg9
分解产物
K2AsHO4 H2O
计算时间
2023-06-10 06:05:12.740969
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228416).
文献引用
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
BibTeX
@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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005228416
data_agm005228416
_cell_length_a 6.64045
_cell_length_b 6.64045
_cell_length_c 12.86891
_cell_angle_alpha 87.28921
_cell_angle_beta 87.28921
_cell_angle_gamma 91.17756
_cell_volume 566.04530
_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 0.64460 0.89556 0.40115 1.00000
K2 K 0.89556 0.64460 0.90115 1.00000
K3 K 0.89135 0.38824 0.61949 1.00000
K4 K 0.38824 0.89135 0.11949 1.00000
As1 As 0.34267 0.02977 0.65751 1.00000
As2 As 0.02977 0.34267 0.15751 1.00000
H1 H 0.42807 0.31124 0.55042 1.00000
H2 H 0.31124 0.42807 0.05042 1.00000
H3 H 0.34679 0.62384 0.57398 1.00000
H4 H 0.62384 0.34679 0.07398 1.00000
H5 H 0.29268 0.57519 0.45961 1.00000
H6 H 0.57519 0.29268 0.95961 1.00000
H7 H 0.92893 0.86447 0.66630 1.00000
H8 H 0.86447 0.92893 0.16630 1.00000
H9 H 0.69789 0.78566 0.67887 1.00000
H10 H 0.78566 0.69789 0.17887 1.00000
H11 H 0.20455 0.60303 0.31031 1.00000
H12 H 0.60303 0.20455 0.81031 1.00000
H13 H 0.17559 0.82135 0.36067 1.00000
H14 H 0.82135 0.17559 0.86067 1.00000
H15 H 0.07872 0.03554 0.48344 1.00000
H16 H 0.03554 0.07872 0.98344 1.00000
H17 H 0.07376 0.14231 0.36787 1.00000
H18 H 0.14231 0.07376 0.86787 1.00000
H19 H 0.90181 0.46132 0.37103 1.00000
H20 H 0.46132 0.90181 0.87103 1.00000
H21 H 0.67437 0.41433 0.39050 1.00000
H22 H 0.41433 0.67437 0.89050 1.00000
H23 H 0.38477 0.30517 0.29181 1.00000
H24 H 0.30517 0.38477 0.79181 1.00000
H25 H 0.61073 0.32725 0.24357 1.00000
H26 H 0.32725 0.61073 0.74357 1.00000
O1 O 0.36341 0.11574 0.78104 1.00000
O2 O 0.11574 0.36341 0.28104 1.00000
O3 O 0.10431 0.04601 0.61507 1.00000
O4 O 0.04601 0.10431 0.11507 1.00000
O5 O 0.50523 0.18499 0.57141 1.00000
O6 O 0.18499 0.50523 0.07141 1.00000
O7 O 0.44176 0.79483 0.64902 1.00000
O8 O 0.79483 0.44176 0.14902 1.00000
O9 O 0.29715 0.51177 0.53117 1.00000
O10 O 0.51177 0.29715 0.03117 1.00000
O11 O 0.83809 0.75335 0.69628 1.00000
O12 O 0.75335 0.83809 0.19628 1.00000
O13 O 0.27701 0.71911 0.33938 1.00000
O14 O 0.71911 0.27701 0.83938 1.00000
O15 O 0.04333 0.01487 0.40979 1.00000
O16 O 0.01487 0.04333 0.90979 1.00000
O17 O 0.78698 0.49120 0.41899 1.00000
O18 O 0.49120 0.78698 0.91899 1.00000
O19 O 0.52539 0.26382 0.30225 1.00000
O20 O 0.26382 0.52539 0.80225 1.00000
