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Ho3(PaRh2)2

Alexandria ALEX

Alex-ID: agm005674549 · 空间群: C2/m (#12)

基础信息

化学式
Ho3(PaRh2)2
Alex-ID
agm005674549
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
206.91
ų
晶胞参数 a
3.8956
Å
晶胞参数 b
6.0261
Å
晶胞参数 c
9.3954
Å
α 角
97.14
°
β 角
90.00
°
γ 角
108.86
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3(PaRh2)2
Ho
3.00 · 33.3%
Pa
2.00 · 22.2%
Rh
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0982
eV/atom
形成能
-0.7135
eV/atom
校正后总能量
-68.5604
eV
原始总能量
-68.5604
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.3693
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_339_spg12

分解产物

HoPaRh2 Ho5Rh3 Pa

计算时间

2023-06-28 02:14:34.580968

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: agm005674549).

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 agm005674549
data_agm005674549
_cell_length_a     3.89563
_cell_length_b     6.02613
_cell_length_c     9.39537
_cell_angle_alpha  97.14364
_cell_angle_beta   90.00000
_cell_angle_gamma  108.85829
_cell_volume       206.91220
_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
  Ho1 Ho 0.37856 0.75711 0.61267 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.62144 0.24289 0.38733 1.00000
  Pa1 Pa 0.31711 0.63421 0.21975 1.00000
  Pa2 Pa 0.68289 0.36579 0.78025 1.00000
  Rh1 Rh 0.68838 0.37676 0.08107 1.00000
  Rh2 Rh 0.08469 0.16937 0.61947 1.00000
  Rh3 Rh 0.91531 0.83063 0.38053 1.00000
  Rh4 Rh 0.31162 0.62324 0.91893 1.00000
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