InHgH14O7F5
Alexandria ALEXAlex-ID: agm006328126 · 空间群: P-1 (#2)
基础信息
化学式
InHgH14O7F5
Alex-ID
agm006328126
元素数
5
位点数
56
空间群
P-1 (#2)
晶系
triclinic
体积
565.95
ų
晶胞参数 a
6.1193
Å
晶胞参数 b
9.6725
Å
晶胞参数 c
10.4638
Å
α 角
108.22
°
β 角
101.65
°
γ 角
96.39
°
组成
元素组成（原子分数）
组成信息
化学式
InHgH14O7F5
In
2.00 · 3.6%
Hg
2.00 · 3.6%
H
28.00 · 50.0%
O
14.00 · 25.0%
F
10.00 · 17.9%
能量与稳定性
凸包上方能量
0.0051
eV/atom
形成能
-1.6302
eV/atom
校正后总能量
-271.8853
eV
原始总能量
-262.0532
eV
电子结构
间接带隙
3.1398
eV
直接带隙
3.1413
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC5D7E14_1_spg2
分解产物
InH15(OF)6 HgHOF InF3 H2O
计算时间
2024-12-21 14:29:55
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: agm006328126).
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 agm006328126
data_agm006328126
_cell_length_a 6.11929
_cell_length_b 9.67249
_cell_length_c 10.46379
_cell_angle_alpha 108.22004
_cell_angle_beta 101.65119
_cell_angle_gamma 96.38712
_cell_volume 565.95109
_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
In1 In 0.95966 0.17321 0.75671 1.00000
In2 In 0.04034 0.82679 0.24329 1.00000
Hg1 Hg 0.59046 0.33201 0.25033 1.00000
Hg2 Hg 0.40954 0.66799 0.74967 1.00000
H1 H 0.09500 0.39969 0.58526 1.00000
H2 H 0.23883 0.09567 0.57553 1.00000
H3 H 0.59529 0.84169 0.26815 1.00000
H4 H 0.26905 0.51991 0.93955 1.00000
H5 H 0.19815 0.51460 0.25075 1.00000
H6 H 0.90500 0.60031 0.41474 1.00000
H7 H 0.60523 0.83405 0.57559 1.00000
H8 H 0.73095 0.48009 0.06045 1.00000
H9 H 0.65819 0.30599 0.97470 1.00000
H10 H 0.17306 0.39649 0.09902 1.00000
H11 H 0.68143 0.61892 0.47140 1.00000
H12 H 0.96148 0.70479 0.75259 1.00000
H13 H 0.34181 0.69401 0.02530 1.00000
H14 H 0.62698 0.99247 0.86729 1.00000
H15 H 0.73219 0.91984 0.97930 1.00000
H16 H 0.37313 0.72359 0.48145 1.00000
H17 H 0.91413 0.13026 0.21841 1.00000
H18 H 0.62687 0.27641 0.51855 1.00000
H19 H 0.08587 0.86974 0.78159 1.00000
H20 H 0.26781 0.08016 0.02070 1.00000
H21 H 0.37302 0.00753 0.13271 1.00000
H22 H 0.31857 0.38108 0.52860 1.00000
H23 H 0.76117 0.90433 0.42447 1.00000
H24 H 0.39477 0.16595 0.42441 1.00000
H25 H 0.80185 0.48540 0.74925 1.00000
H26 H 0.40471 0.15831 0.73185 1.00000
H27 H 0.03852 0.29521 0.24741 1.00000
H28 H 0.82694 0.60351 0.90098 1.00000
O1 O 0.22246 0.45392 0.56526 1.00000
O2 O 0.37741 0.09984 0.11142 1.00000
O3 O 0.78514 0.58780 0.79933 1.00000
O4 O 0.25973 0.16612 0.67274 1.00000
O5 O 0.62259 0.90016 0.88858 1.00000
O6 O 0.77754 0.54608 0.43474 1.00000
O7 O 0.74027 0.83388 0.32726 1.00000
O8 O 0.93066 0.23557 0.27873 1.00000
O9 O 0.06934 0.76443 0.72127 1.00000
O10 O 0.37213 0.61212 0.95070 1.00000
O11 O 0.48304 0.26749 0.44939 1.00000
O12 O 0.51696 0.73251 0.55061 1.00000
O13 O 0.62787 0.38788 0.04930 1.00000
O14 O 0.21486 0.41220 0.20067 1.00000
F1 F 0.14011 0.67984 0.35067 1.00000
F2 F 0.85989 0.32016 0.64933 1.00000
F3 F 0.90418 0.95602 0.13107 1.00000
F4 F 0.22634 0.00945 0.41809 1.00000
F5 F 0.09582 0.04398 0.86893 1.00000
F6 F 0.65476 0.15816 0.82744 1.00000
F7 F 0.89943 0.63492 0.07028 1.00000
F8 F 0.77366 0.99055 0.58191 1.00000
F9 F 0.34524 0.84184 0.17256 1.00000
F10 F 0.10057 0.36508 0.92972 1.00000
