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InFe2GeH8

Alexandria ALEX

Alex-ID: agm007474472 · 空间群: P-1 (#2)

基础信息

化学式
InFe2GeH8
Alex-ID
agm007474472
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
94.37
ų
晶胞参数 a
3.4365
Å
晶胞参数 b
4.4407
Å
晶胞参数 c
6.3896
Å
α 角
83.64
°
β 角
83.50
°
γ 角
77.97
°

组成

元素组成(原子分数)
组成信息
化学式
InFe2GeH8
In
1.00 · 8.3%
Fe
2.00 · 16.7%
Ge
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1902
eV/atom
形成能
0.1285
eV/atom
校正后总能量
-48.6887
eV
原始总能量
-48.6887
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.4874
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_45_spg166

分解产物

FeH In FeGe GeH8

计算时间

2025-05-28 04:45:59

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: agm007474472).

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 agm007474472
data_agm007474472
_cell_length_a     3.43653
_cell_length_b     4.44072
_cell_length_c     6.38964
_cell_angle_alpha  83.64059
_cell_angle_beta   83.49848
_cell_angle_gamma  77.96909
_cell_volume       94.37302
_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 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.21773 0.39747 0.16576 1.00000
  Fe2 Fe 0.78227 0.60253 0.83424 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92547 0.28506 0.73094 1.00000
  H2 H 0.66404 0.52663 0.10836 1.00000
  H3 H 0.07453 0.71494 0.26906 1.00000
  H4 H 0.33596 0.47337 0.89164 1.00000
  H5 H 0.50290 0.08086 0.19742 1.00000
  H6 H 0.49710 0.91914 0.80258 1.00000
  H7 H 0.09768 0.20568 0.36788 1.00000
  H8 H 0.90232 0.79432 0.63212 1.00000
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