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FeHRu

Alexandria ALEX

Alex-ID: agm005678368 · 空间群: Fdd2 (#43)

基础信息

化学式
FeHRu
Alex-ID
agm005678368
元素数
3
位点数
12
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
110.52
ų
晶胞参数 a
5.0962
Å
晶胞参数 b
5.0962
Å
晶胞参数 c
5.4511
Å
α 角
105.21
°
β 角
105.21
°
γ 角
116.02
°

组成

元素组成(原子分数)
组成信息
化学式
FeHRu
Fe
4.00 · 33.3%
H
4.00 · 33.3%
Ru
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1014
eV/atom
形成能
0.0535
eV/atom
校正后总能量
-83.2709
eV
原始总能量
-83.2709
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
10.2840
总磁矩
8.2173
μB

其他信息

原型 ID

ABC_9129_spg43

分解产物

FeH Ru

计算时间

2023-06-17 14:18:36.773806

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: agm005678368).

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 agm005678368
data_agm005678368
_cell_length_a     5.09617
_cell_length_b     5.09617
_cell_length_c     5.45113
_cell_angle_alpha  105.21216
_cell_angle_beta   105.21215
_cell_angle_gamma  116.01842
_cell_volume       110.52274
_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 0.17076 0.42333 0.66508 1.00000
  Fe2 Fe 0.17333 0.42076 0.16508 1.00000
  Fe3 Fe 0.25568 0.00825 0.83492 1.00000
  Fe4 Fe 0.75825 0.50568 0.33492 1.00000
  H1 H 0.97405 0.96724 0.51700 1.00000
  H2 H 0.20705 0.70024 0.98300 1.00000
  H3 H 0.45024 0.45705 0.48300 1.00000
  H4 H 0.71724 0.22405 0.01700 1.00000
  Ru1 Ru 0.67113 0.91917 0.16589 1.00000
  Ru2 Ru 0.25524 0.00328 0.33411 1.00000
  Ru3 Ru 0.66917 0.92113 0.66589 1.00000
  Ru4 Ru 0.75328 0.50524 0.83411 1.00000
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