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Fe2Ni2H3

Alexandria ALEX

Alex-ID: agm007258684 · 空间群: C2/m (#12)

基础信息

化学式
Fe2Ni2H3
Alex-ID
agm007258684
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
50.91
ų
晶胞参数 a
2.6012
Å
晶胞参数 b
4.5612
Å
晶胞参数 c
5.0578
Å
α 角
117.55
°
β 角
105.00
°
γ 角
89.88
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2Ni2H3
Fe
2.00 · 28.6%
Ni
2.00 · 28.6%
H
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0223
eV/atom
形成能
-0.0651
eV/atom
校正后总能量
-38.6683
eV
原始总能量
-38.6683
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
4.2726
总磁矩
5.5625
μB

其他信息

原型 ID

A2B2C3_1636_spg12

分解产物

FeNi3 NiH FeH

计算时间

2025-06-22 13:38:17

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: agm007258684).

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 agm007258684
data_agm007258684
_cell_length_a     2.60122
_cell_length_b     4.56123
_cell_length_c     5.05775
_cell_angle_alpha  117.54531
_cell_angle_beta   105.00088
_cell_angle_gamma  89.87538
_cell_volume       50.90743
_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 0.37685 0.04758 0.75392 1.00000
  Fe2 Fe 0.62315 0.95242 0.24608 1.00000
  Ni1 Ni 0.12161 0.45588 0.24210 1.00000
  Ni2 Ni 0.87839 0.54412 0.75790 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.26079 0.26719 0.52190 1.00000
  H3 H 0.73921 0.73281 0.47810 1.00000
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