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HoCu2H7Rh2

Alexandria ALEX

Alex-ID: agm006457774 · 空间群: Imm2 (#44)

基础信息

化学式
HoCu2H7Rh2
Alex-ID
agm006457774
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
103.04
ų
晶胞参数 a
7.5280
Å
晶胞参数 b
7.5280
Å
晶胞参数 c
7.5280
Å
α 角
151.02
°
β 角
150.02
°
γ 角
42.18
°

组成

元素组成(原子分数)
组成信息
化学式
HoCu2H7Rh2
Ho
1.00 · 8.3%
Cu
2.00 · 16.7%
H
7.00 · 58.3%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0440
eV/atom
形成能
-0.3142
eV/atom
校正后总能量
-54.0494
eV
原始总能量
-54.0494
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
1.8230
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_385_spg8

分解产物

HoH6Rh Ho(H2Rh)3 Cu H8Rh3

计算时间

2024-02-29 00:58:50.277793

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: agm006457774).

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 agm006457774
data_agm006457774
_cell_length_a     7.52805
_cell_length_b     7.52805
_cell_length_c     7.52805
_cell_angle_alpha  151.02478
_cell_angle_beta   150.01626
_cell_angle_gamma  42.18362
_cell_volume       103.03713
_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 0.49957 0.50000 0.99957 1.00000
  Cu1 Cu 0.76541 0.24759 0.51782 1.00000
  Cu2 Cu 0.27022 0.75241 0.51782 1.00000
  H1 H 0.61236 0.11549 0.49687 1.00000
  H2 H 0.79619 0.76610 0.03009 1.00000
  H3 H 0.90626 0.38933 0.51693 1.00000
  H4 H 0.38137 0.88451 0.49687 1.00000
  H5 H 0.26399 0.23390 0.03009 1.00000
  H6 H 0.12760 0.61067 0.51693 1.00000
  H7 H 0.82757 0.00000 0.82757 1.00000
  Rh1 Rh 0.13265 0.10808 0.02456 1.00000
  Rh2 Rh 0.91648 0.89192 0.02456 1.00000
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