K2H5F7
Alexandria ALEXAlex-ID: agm005234555 · 空间群: P2_1/c (#14)
基础信息
化学式
K2H5F7
Alex-ID
agm005234555
元素数
3
位点数
56
空间群
P2_1/c (#14)
晶系
monoclinic
体积
716.19
ų
晶胞参数 a
8.5412
Å
晶胞参数 b
8.3996
Å
晶胞参数 c
10.1963
Å
α 角
78.25
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
K2H5F7
K
8.00 · 14.3%
H
20.00 · 35.7%
F
28.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.3127
eV/atom
校正后总能量
-242.9003
eV
原始总能量
-242.9003
eV
电子结构
间接带隙
7.1482
eV
直接带隙
7.1514
eV
费米能级态密度
0.0000
总磁矩
0.6584
μB
其他信息
原型 ID
A2B5C7_8_spg14
分解产物
K2H5F7
计算时间
2022-12-17 08:12:30.450180
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: agm005234555).
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
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005234555
data_agm005234555
_cell_length_a 8.54115
_cell_length_b 8.39959
_cell_length_c 10.19634
_cell_angle_alpha 78.25355
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 716.18835
_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 0.22621 0.86472 0.03485 1.00000
K2 K 0.72621 0.63528 0.96515 1.00000
K3 K 0.77379 0.13528 0.96515 1.00000
K4 K 0.27379 0.36472 0.03485 1.00000
K5 K 0.25031 0.50067 0.49972 1.00000
K6 K 0.75031 0.99933 0.50028 1.00000
K7 K 0.74969 0.49933 0.50028 1.00000
K8 K 0.24969 0.00067 0.49972 1.00000
H1 H 0.02551 0.12422 0.21803 1.00000
H2 H 0.52551 0.37578 0.78197 1.00000
H3 H 0.97449 0.87578 0.78197 1.00000
H4 H 0.47449 0.62422 0.21803 1.00000
H5 H 0.02678 0.51685 0.21679 1.00000
H6 H 0.52678 0.98315 0.78321 1.00000
H7 H 0.97322 0.48315 0.78321 1.00000
H8 H 0.47322 0.01685 0.21679 1.00000
H9 H 0.00258 0.71180 0.65123 1.00000
H10 H 0.50258 0.78820 0.34877 1.00000
H11 H 0.47443 0.28797 0.34671 1.00000
H12 H 0.97443 0.21203 0.65329 1.00000
H13 H 0.52557 0.71203 0.65329 1.00000
H14 H 0.02557 0.78797 0.34671 1.00000
H15 H 0.69209 0.31664 0.23114 1.00000
H16 H 0.19209 0.18336 0.76886 1.00000
H17 H 0.30791 0.68336 0.76886 1.00000
H18 H 0.80791 0.81664 0.23114 1.00000
H19 H 0.99742 0.28820 0.34877 1.00000
H20 H 0.49742 0.21180 0.65123 1.00000
F1 F 0.35304 0.28956 0.34326 1.00000
F2 F 0.00186 0.85024 0.65110 1.00000
F3 F 0.49814 0.35024 0.65110 1.00000
F4 F 0.50186 0.64976 0.34890 1.00000
F5 F 0.50227 0.92330 0.35028 1.00000
F6 F 0.00227 0.57670 0.64972 1.00000
F7 F 0.49773 0.07670 0.64972 1.00000
F8 F 0.99773 0.42330 0.35028 1.00000
F9 F 0.44556 0.07497 0.12522 1.00000
F10 F 0.94556 0.42503 0.87478 1.00000
F11 F 0.55444 0.92503 0.87478 1.00000
F12 F 0.05444 0.57497 0.12522 1.00000
F13 F 0.44934 0.61187 0.12488 1.00000
F14 F 0.94934 0.88813 0.87512 1.00000
F15 F 0.55066 0.38813 0.87512 1.00000
F16 F 0.05066 0.11187 0.12488 1.00000
F17 F 0.64696 0.71044 0.65674 1.00000
F18 F 0.14696 0.78956 0.34326 1.00000
F19 F 0.74166 0.34126 0.13837 1.00000
F20 F 0.24166 0.15874 0.86163 1.00000
F21 F 0.25834 0.65874 0.86163 1.00000
F22 F 0.75834 0.84126 0.13837 1.00000
F23 F 0.62794 0.28454 0.35480 1.00000
F24 F 0.12794 0.21546 0.64520 1.00000
F25 F 0.37206 0.71546 0.64520 1.00000
F26 F 0.87206 0.78454 0.35480 1.00000
F27 F 0.99814 0.14976 0.34890 1.00000
F28 F 0.85304 0.21044 0.65674 1.00000
