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Fe5H2

Alexandria ALEX

Alex-ID: agm003288367 · 空间群: C2/c (#15)

基础信息

化学式
Fe5H2
Alex-ID
agm003288367
元素数
2
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
127.34
ų
晶胞参数 a
4.2653
Å
晶胞参数 b
5.0252
Å
晶胞参数 c
6.3155
Å
α 角
88.18
°
β 角
109.74
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Fe5H2
Fe
10.00 · 71.4%
H
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1054
eV/atom
形成能
0.0644
eV/atom
校正后总能量
-96.6845
eV
原始总能量
-96.6845
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
8.4360
总磁矩
23.7051
μB

其他信息

原型 ID

A2B5_169_spg15

分解产物

FeH Fe

计算时间

2022-01-15 20:52:17.392875

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: agm003288367).

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 agm003288367
data_agm003288367
_cell_length_a     4.26531
_cell_length_b     5.02519
_cell_length_c     6.31552
_cell_angle_alpha  88.18228
_cell_angle_beta   109.73589
_cell_angle_gamma  90.00000
_cell_volume       127.34300
_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 0.12058 0.42397 0.18834 1.00000
  Fe2 Fe 0.93225 0.07603 0.81166 1.00000
  Fe3 Fe 0.27010 0.64878 0.58811 1.00000
  Fe4 Fe 0.68199 0.85122 0.41189 1.00000
  Fe5 Fe 0.72990 0.35122 0.41189 1.00000
  Fe6 Fe 0.31801 0.14878 0.58811 1.00000
  Fe7 Fe 0.06775 0.92397 0.18834 1.00000
  Fe8 Fe 0.87942 0.57603 0.81166 1.00000
  Fe9 Fe 0.51276 0.25000 1.00000 1.00000
  Fe10 Fe 0.48724 0.75000 0.00000 1.00000
  H1 H 0.07480 0.35669 0.68366 1.00000
  H2 H 0.39114 0.14331 0.31634 1.00000
  H3 H 0.92520 0.64331 0.31634 1.00000
  H4 H 0.60886 0.85669 0.68366 1.00000
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