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Fe2CuH4

Alexandria ALEX

Alex-ID: agm096739610 · 空间群: Cm (#8)

基础信息

化学式
Fe2CuH4
Alex-ID
agm096739610
元素数
3
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
52.36
ų
晶胞参数 a
2.5860
Å
晶胞参数 b
4.2288
Å
晶胞参数 c
4.9513
Å
α 角
85.91
°
β 角
104.11
°
γ 角
89.45
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2CuH4
Fe
2.00 · 28.6%
Cu
1.00 · 14.3%
H
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1286
eV/atom
形成能
0.0790
eV/atom
校正后总能量
-33.4910
eV
原始总能量
-33.4910
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
2.7746
总磁矩
4.0098
μB

其他信息

原型 ID

AB2C4_1454_spg65

分解产物

CuH4 Cu FeH

计算时间

2025-04-10 19:53:54

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: agm096739610).

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 agm096739610
data_agm096739610
_cell_length_a     2.58600
_cell_length_b     4.22881
_cell_length_c     4.95129
_cell_angle_alpha  85.91356
_cell_angle_beta   104.11469
_cell_angle_gamma  89.44929
_cell_volume       52.35710
_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 0.09795 0.04488 0.10534 1.00000
  Fe2 Fe 0.51113 0.55550 0.95211 1.00000
  Cu1 Cu 0.82001 0.96884 0.58091 1.00000
  H1 H 0.34529 0.70434 0.62303 1.00000
  H2 H 0.95091 0.33029 0.81636 1.00000
  H3 H 0.10933 0.64996 0.16376 1.00000
  H4 H 0.66538 0.24619 0.25851 1.00000
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