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Th2FeH2Rh9

Alexandria ALEX

Alex-ID: agm006458583 · 空间群: Pm (#6)

基础信息

化学式
Th2FeH2Rh9
Alex-ID
agm006458583
元素数
4
位点数
14
空间群
Pm (#6)
晶系
monoclinic
体积
207.51
ų
晶胞参数 a
8.9529
Å
晶胞参数 b
5.0526
Å
晶胞参数 c
5.1028
Å
α 角
64.02
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th2FeH2Rh9
Th
2.00 · 14.3%
Fe
1.00 · 7.1%
H
2.00 · 14.3%
Rh
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.1078
eV/atom
形成能
-0.3975
eV/atom
校正后总能量
-101.5156
eV
原始总能量
-101.5155
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
14.3449
总磁矩
3.4177
μB

其他信息

原型 ID

AB2C2D9_2_spg1

分解产物

ThHRh3 FeRh3

计算时间

2024-02-26 22:33:53

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: agm006458583).

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 agm006458583
data_agm006458583
_cell_length_a     8.95294
_cell_length_b     5.05255
_cell_length_c     5.10282
_cell_angle_alpha  64.02237
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.50535
_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
  Th1 Th 0.73824 0.00534 0.97835 1.00000
  Th2 Th 0.26176 0.00534 0.97835 1.00000
  Fe1 Fe 0.50000 0.49879 0.47977 1.00000
  H1 H 0.00000 0.23794 0.99184 1.00000
  H2 H 0.50000 0.87352 0.83502 1.00000
  Rh1 Rh 0.75236 0.34156 0.32023 1.00000
  Rh2 Rh 0.24764 0.34156 0.32023 1.00000
  Rh3 Rh 0.00000 0.38087 0.59958 1.00000
  Rh4 Rh 0.75351 0.66795 0.63772 1.00000
  Rh5 Rh 0.50000 0.00399 0.45696 1.00000
  Rh6 Rh 0.00000 0.62477 0.99119 1.00000
  Rh7 Rh 0.00000 0.98716 0.37228 1.00000
  Rh8 Rh 0.24649 0.66795 0.63772 1.00000
  Rh9 Rh 0.50000 0.49339 0.97834 1.00000
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