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Fe2(CoH)3

Alexandria ALEX

Alex-ID: agm005573009 · 空间群: Cm (#8)

基础信息

化学式
Fe2(CoH)3
Alex-ID
agm005573009
元素数
3
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
130.49
ų
晶胞参数 a
3.7052
Å
晶胞参数 b
4.3716
Å
晶胞参数 c
8.8962
Å
α 角
91.07
°
β 角
90.00
°
γ 角
115.07
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2(CoH)3
Fe
4.00 · 25.0%
Co
6.00 · 37.5%
H
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1603
eV/atom
形成能
0.0987
eV/atom
校正后总能量
-94.4530
eV
原始总能量
-94.4530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
10.2677
总磁矩
18.2214
μB

其他信息

原型 ID

A2B3C3_2_spg8

分解产物

Fe4Co3 FeCo3H4 FeH

计算时间

2023-06-05 19:05:00.141132

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: agm005573009).

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 agm005573009
data_agm005573009
_cell_length_a     3.70519
_cell_length_b     4.37161
_cell_length_c     8.89616
_cell_angle_alpha  91.06620
_cell_angle_beta   90.00000
_cell_angle_gamma  115.07341
_cell_volume       130.49054
_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 0.62388 0.24775 0.93093 1.00000
  Fe2 Fe 0.96572 0.93143 0.63632 1.00000
  Fe3 Fe 0.36928 0.73856 0.42578 1.00000
  Fe4 Fe 0.33780 0.67560 0.06110 1.00000
  Co1 Co 0.66727 0.33455 0.54851 1.00000
  Co2 Co 0.73171 0.46343 0.25564 1.00000
  Co3 Co 0.92508 0.85015 0.88805 1.00000
  Co4 Co 0.26492 0.52984 0.75441 1.00000
  Co5 Co 0.04252 0.08503 0.12871 1.00000
  Co6 Co 0.06034 0.12068 0.38439 1.00000
  H1 H 0.75933 0.51867 0.74308 1.00000
  H2 H 0.82684 0.65369 0.07538 1.00000
  H3 H 0.84731 0.69463 0.43052 1.00000
  H4 H 0.22903 0.45806 0.24842 1.00000
  H5 H 0.14591 0.29181 0.92535 1.00000
  H6 H 0.18306 0.36613 0.56776 1.00000
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