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HoIn2F9

Alexandria ALEX

Alex-ID: agm101412258 · 空间群: Cmmm (#65)

基础信息

化学式
HoIn2F9
Alex-ID
agm101412258
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
164.38
ų
晶胞参数 a
3.9785
Å
晶胞参数 b
6.9824
Å
晶胞参数 c
6.9985
Å
α 角
57.73
°
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
HoIn2F9
Ho
1.00 · 8.3%
In
2.00 · 16.7%
F
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1010
eV/atom
形成能
-3.2992
eV/atom
校正后总能量
-62.4934
eV
原始总能量
-62.4934
eV

电子结构

间接带隙
2.0831
eV
直接带隙
2.0855
eV
费米能级态密度
0.0000
总磁矩
0.0543
μB

其他信息

原型 ID

AB2C9_668_spg6

分解产物

HoInF6 InF3

计算时间

2025-05-19 14:03:24

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: agm101412258).

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 agm101412258
data_agm101412258
_cell_length_a     3.97851
_cell_length_b     6.98239
_cell_length_c     6.99851
_cell_angle_alpha  57.72612
_cell_angle_beta   89.99718
_cell_angle_gamma  89.99617
_cell_volume       164.37895
_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
  Ho1 Ho 0.00002 0.04173 0.95827 1.00000
  In1 In 0.00002 0.71695 0.63248 1.00000
  In2 In 0.99998 0.36647 0.28411 1.00000
  F1 F 0.49999 0.75326 0.67017 1.00000
  F2 F 0.99999 0.54160 0.45841 1.00000
  F3 F 1.00000 0.38424 0.92777 1.00000
  F4 F 0.50000 0.22112 0.77747 1.00000
  F5 F 0.50001 0.32988 0.24672 1.00000
  F6 F 1.00000 0.01307 0.29989 1.00000
  F7 F 0.50000 0.86229 0.13908 1.00000
  F8 F 0.00000 0.07023 0.61670 1.00000
  F9 F 0.00000 0.69915 0.98894 1.00000
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