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Fe4NiH3

Alexandria ALEX

Alex-ID: agm006100288 · 空间群: Cc (#9)

基础信息

化学式
Fe4NiH3
Alex-ID
agm006100288
元素数
3
位点数
16
空间群
Cc (#9)
晶系
monoclinic
体积
124.76
ų
晶胞参数 a
4.4992
Å
晶胞参数 b
4.9775
Å
晶胞参数 c
6.7658
Å
α 角
110.07
°
β 角
90.00
°
γ 角
116.87
°

组成

元素组成(原子分数)
组成信息
化学式
Fe4NiH3
Fe
8.00 · 50.0%
Ni
2.00 · 12.5%
H
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
-0.0451
eV/atom
校正后总能量
-99.4298
eV
原始总能量
-99.4298
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
8.1030
总磁矩
18.2634
μB

其他信息

原型 ID

AB3C4_81_spg9

分解产物

FeNi FeH

计算时间

2023-07-10 08:25:08.712011

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: agm006100288).

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 agm006100288
data_agm006100288
_cell_length_a     4.49916
_cell_length_b     4.97749
_cell_length_c     6.76583
_cell_angle_alpha  110.07105
_cell_angle_beta   90.00000
_cell_angle_gamma  116.86890
_cell_volume       124.75717
_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 0.26038 0.18802 0.93665 1.00000
  Fe2 Fe 0.92763 0.18802 0.43665 1.00000
  Fe3 Fe 0.52864 0.39307 0.63595 1.00000
  Fe4 Fe 0.86443 0.39307 0.13595 1.00000
  Fe5 Fe 0.13598 0.59615 0.83785 1.00000
  Fe6 Fe 0.46018 0.59615 0.33785 1.00000
  Fe7 Fe 0.07756 0.81901 0.54129 1.00000
  Fe8 Fe 0.74146 0.81901 0.04129 1.00000
  Ni1 Ni 0.66679 0.00045 0.73610 1.00000
  Ni2 Ni 0.33366 0.00045 0.23610 1.00000
  H1 H 0.69536 0.39104 0.89033 1.00000
  H2 H 0.69568 0.39104 0.39033 1.00000
  H3 H 0.29351 0.59093 0.58589 1.00000
  H4 H 0.29742 0.59093 0.08589 1.00000
  H5 H 0.90185 0.80106 0.78579 1.00000
  H6 H 0.89921 0.80106 0.28579 1.00000
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