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FeH7Ir4

Alexandria ALEX

Alex-ID: agm006533902 · 空间群: C2/m (#12)

基础信息

化学式
FeH7Ir4
Alex-ID
agm006533902
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
103.47
ų
晶胞参数 a
3.0241
Å
晶胞参数 b
5.3979
Å
晶胞参数 c
6.7683
Å
α 角
86.35
°
β 角
77.15
°
γ 角
73.85
°

组成

元素组成(原子分数)
组成信息
化学式
FeH7Ir4
Fe
1.00 · 8.3%
H
7.00 · 58.3%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2164
eV/atom
形成能
0.1978
eV/atom
校正后总能量
-64.2116
eV
原始总能量
-64.2116
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
7.0652
总磁矩
2.4768
μB

其他信息

原型 ID

AB4C7_943_spg12

分解产物

FeIr7 Fe3Ir8 H2

计算时间

2024-02-29 02:19:48.350888

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: agm006533902).

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 agm006533902
data_agm006533902
_cell_length_a     3.02410
_cell_length_b     5.39785
_cell_length_c     6.76833
_cell_angle_alpha  86.35394
_cell_angle_beta   77.15270
_cell_angle_gamma  73.85328
_cell_volume       103.46846
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12872 0.67259 0.06932 1.00000
  H2 H 0.87128 0.32741 0.93068 1.00000
  H3 H 0.22987 0.34833 0.18586 1.00000
  H4 H 0.77013 0.65167 0.81414 1.00000
  H5 H 0.60979 0.55926 0.21897 1.00000
  H6 H 0.50000 0.00000 0.00000 1.00000
  H7 H 0.39021 0.44074 0.78103 1.00000
  Ir1 Ir 0.69848 0.93083 0.67193 1.00000
  Ir2 Ir 0.30152 0.06917 0.32807 1.00000
  Ir3 Ir 0.02039 0.63763 0.32117 1.00000
  Ir4 Ir 0.97961 0.36237 0.67883 1.00000
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