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InH6F12

Alexandria ALEX

Alex-ID: agm007347772 · 空间群: P-1 (#2)

基础信息

化学式
InH6F12
Alex-ID
agm007347772
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
242.93
ų
晶胞参数 a
4.9982
Å
晶胞参数 b
7.6952
Å
晶胞参数 c
6.6061
Å
α 角
97.25
°
β 角
88.56
°
γ 角
105.46
°

组成

元素组成(原子分数)
组成信息
化学式
InH6F12
In
1.00 · 5.3%
H
6.00 · 31.6%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0718
eV/atom
形成能
-1.7557
eV/atom
校正后总能量
-72.6128
eV
原始总能量
-72.6128
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0219
eV
费米能级态密度
5.5750
总磁矩
-1.0000
μB

其他信息

原型 ID

AB6C12_704_spg2

分解产物

HF8 InF3 HF

计算时间

2024-05-29 10:46:23.241286

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: agm007347772).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007347772
data_agm007347772
_cell_length_a     4.99822
_cell_length_b     7.69521
_cell_length_c     6.60607
_cell_angle_alpha  97.24807
_cell_angle_beta   88.55692
_cell_angle_gamma  105.45954
_cell_volume       242.92564
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.48992 0.98979 0.22292 1.00000
  H2 H 0.31886 0.59031 0.32977 1.00000
  H3 H 0.15610 0.38503 0.12757 1.00000
  H4 H 0.51008 0.01021 0.77708 1.00000
  H5 H 0.68114 0.40969 0.67023 1.00000
  H6 H 0.84390 0.61497 0.87243 1.00000
  F1 F 0.67748 0.93039 0.20903 1.00000
  F2 F 0.29948 0.04726 0.23040 1.00000
  F3 F 0.01018 0.72044 0.94423 1.00000
  F4 F 0.32252 0.06961 0.79097 1.00000
  F5 F 0.70052 0.95274 0.76960 1.00000
  F6 F 0.98982 0.27956 0.05577 1.00000
  F7 F 0.71462 0.29725 0.50514 1.00000
  F8 F 0.95661 0.70184 0.45206 1.00000
  F9 F 0.35946 0.51005 0.20188 1.00000
  F10 F 0.28538 0.70275 0.49486 1.00000
  F11 F 0.04339 0.29816 0.54794 1.00000
  F12 F 0.64054 0.48995 0.79812 1.00000
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