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FeHg(H3Rh)2

Alexandria ALEX

Alex-ID: agm007704061 · 空间群: C2/c (#15)

基础信息

化学式
FeHg(H3Rh)2
Alex-ID
agm007704061
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
192.57
ų
晶胞参数 a
7.2760
Å
晶胞参数 b
7.2760
Å
晶胞参数 c
4.3080
Å
α 角
67.64
°
β 角
67.64
°
γ 角
89.52
°

组成

元素组成(原子分数)
组成信息
化学式
FeHg(H3Rh)2
Fe
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1715
eV/atom
形成能
0.0850
eV/atom
校正后总能量
-84.2295
eV
原始总能量
-84.2295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0132
eV
费米能级态密度
8.3384
总磁矩
6.2763
μB

其他信息

原型 ID

ABC2D6_422_spg15

分解产物

FeH3Rh2 HgH4 Hg

计算时间

2024-03-15 21:42:57.082510

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: agm007704061).

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 agm007704061
data_agm007704061
_cell_length_a     7.27603
_cell_length_b     7.27603
_cell_length_c     4.30796
_cell_angle_alpha  67.64020
_cell_angle_beta   67.64020
_cell_angle_gamma  89.51609
_cell_volume       192.56812
_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 0.73030 0.26970 0.25000 1.00000
  Fe2 Fe 0.26970 0.73030 0.75000 1.00000
  Hg1 Hg 0.10210 0.89790 0.25000 1.00000
  Hg2 Hg 0.89790 0.10210 0.75000 1.00000
  H1 H 0.93457 0.47428 0.82836 1.00000
  H2 H 0.52572 0.06543 0.67164 1.00000
  H3 H 0.06543 0.52572 0.17164 1.00000
  H4 H 0.47428 0.93457 0.32836 1.00000
  H5 H 0.33351 0.29370 0.66523 1.00000
  H6 H 0.70630 0.66649 0.83477 1.00000
  H7 H 0.66649 0.70630 0.33477 1.00000
  H8 H 0.29370 0.33351 0.16523 1.00000
  H9 H 0.29878 0.53698 0.59637 1.00000
  H10 H 0.46302 0.70122 0.90363 1.00000
  H11 H 0.70122 0.46302 0.40363 1.00000
  H12 H 0.53698 0.29878 0.09637 1.00000
  Rh1 Rh 0.35104 0.12624 0.46320 1.00000
  Rh2 Rh 0.87376 0.64896 0.03680 1.00000
  Rh3 Rh 0.64896 0.87376 0.53680 1.00000
  Rh4 Rh 0.12624 0.35104 0.96320 1.00000
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