KB6H2OF6
Alexandria ALEXAlex-ID: agm005235892 · 空间群: P2_1/c (#14)
基础信息
化学式
KB6H2OF6
Alex-ID
agm005235892
元素数
5
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
793.80
ų
晶胞参数 a
7.4067
Å
晶胞参数 b
9.3845
Å
晶胞参数 c
11.7703
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.01
°
组成
元素组成（原子分数）
组成信息
化学式
KB6H2OF6
K
4.00 · 6.3%
B
24.00 · 37.5%
H
8.00 · 12.5%
O
4.00 · 6.3%
F
24.00 · 37.5%
能量与稳定性
凸包上方能量
0.1711
eV/atom
形成能
-1.9589
eV/atom
校正后总能量
-369.8837
eV
原始总能量
-367.0746
eV
电子结构
间接带隙
2.6790
eV
直接带隙
2.6790
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D6E6_19_spg14
分解产物
BOF B6O K(BH)6 BF3 KBF4
计算时间
2024-10-04 23:23:09
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: agm005235892).
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 agm005235892
data_agm005235892
_cell_length_a 7.40672
_cell_length_b 9.38447
_cell_length_c 11.77031
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.00757
_cell_volume 793.80336
_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 0.88150 0.05734 0.65553 1.00000
K2 K 0.11850 0.44266 0.15553 1.00000
K3 K 0.11850 0.94266 0.34447 1.00000
K4 K 0.88150 0.55734 0.84447 1.00000
B1 B 0.61838 0.14425 0.92104 1.00000
B2 B 0.38162 0.35575 0.42104 1.00000
B3 B 0.38162 0.85575 0.07896 1.00000
B4 B 0.61838 0.64425 0.57896 1.00000
B5 B 0.70444 0.98398 0.94259 1.00000
B6 B 0.29556 0.51602 0.44259 1.00000
B7 B 0.29556 0.01602 0.05741 1.00000
B8 B 0.70444 0.48398 0.55741 1.00000
B9 B 0.69871 0.10691 0.05932 1.00000
B10 B 0.30129 0.39309 0.55932 1.00000
B11 B 0.30129 0.89309 0.94068 1.00000
B12 B 0.69871 0.60691 0.44068 1.00000
B13 B 0.49050 0.17151 0.04376 1.00000
B14 B 0.50950 0.32849 0.54376 1.00000
B15 B 0.50950 0.82849 0.95624 1.00000
B16 B 0.49050 0.67151 0.45624 1.00000
B17 B 0.36697 0.09015 0.91969 1.00000
B18 B 0.63303 0.40985 0.41969 1.00000
B19 B 0.63303 0.90985 0.08031 1.00000
B20 B 0.36697 0.59015 0.58031 1.00000
B21 B 0.50013 0.97383 0.85735 1.00000
B22 B 0.49987 0.52617 0.35735 1.00000
B23 B 0.49987 0.02617 0.14265 1.00000
B24 B 0.50013 0.47383 0.64265 1.00000
H1 H 0.30153 0.01793 0.59765 1.00000
H2 H 0.69847 0.48207 0.09765 1.00000
H3 H 0.69847 0.98207 0.40235 1.00000
H4 H 0.30153 0.51793 0.90235 1.00000
H5 H 0.20345 0.85361 0.60814 1.00000
H6 H 0.79655 0.64639 0.10814 1.00000
H7 H 0.79655 0.14639 0.39186 1.00000
H8 H 0.20345 0.35361 0.89186 1.00000
O1 O 0.18390 0.94724 0.58073 1.00000
O2 O 0.81610 0.55276 0.08073 1.00000
O3 O 0.81610 0.05276 0.41927 1.00000
O4 O 0.18390 0.44724 0.91927 1.00000
F1 F 0.72382 0.25788 0.85408 1.00000
F2 F 0.27618 0.24212 0.35408 1.00000
F3 F 0.27618 0.74212 0.14592 1.00000
F4 F 0.72382 0.75788 0.64592 1.00000
F5 F 0.86701 0.97250 0.88765 1.00000
F6 F 0.13299 0.52750 0.38765 1.00000
F7 F 0.13299 0.02750 0.11235 1.00000
F8 F 0.86701 0.47250 0.61235 1.00000
F9 F 0.85822 0.19793 0.10654 1.00000
F10 F 0.14178 0.30207 0.60654 1.00000
F11 F 0.14178 0.80207 0.89346 1.00000
F12 F 0.85822 0.69793 0.39346 1.00000
F13 F 0.48088 0.31105 0.08166 1.00000
F14 F 0.51912 0.18895 0.58166 1.00000
F15 F 0.51912 0.68895 0.91834 1.00000
F16 F 0.48088 0.81105 0.41834 1.00000
F17 F 0.25992 0.16356 0.85463 1.00000
F18 F 0.74008 0.33644 0.35463 1.00000
F19 F 0.74008 0.83644 0.14537 1.00000
F20 F 0.25992 0.66356 0.64537 1.00000
F21 F 0.51112 0.95467 0.74031 1.00000
F22 F 0.48888 0.54533 0.24031 1.00000
F23 F 0.48888 0.04533 0.25969 1.00000
F24 F 0.51112 0.45467 0.75969 1.00000
