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HoH7(PdRu)2

Alexandria ALEX

Alex-ID: agm006458209 · 空间群: Imm2 (#44)

基础信息

化学式
HoH7(PdRu)2
Alex-ID
agm006458209
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
109.79
ų
晶胞参数 a
7.9423
Å
晶胞参数 b
7.9423
Å
晶胞参数 c
7.9423
Å
α 角
153.49
°
β 角
150.53
°
γ 角
40.05
°

组成

元素组成(原子分数)
组成信息
化学式
HoH7(PdRu)2
Ho
1.00 · 8.3%
H
7.00 · 58.3%
Pd
2.00 · 16.7%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1618
eV/atom
形成能
-0.2132
eV/atom
校正后总能量
-58.7519
eV
原始总能量
-58.7519
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0186
eV
费米能级态密度
6.0414
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_89_spg8

分解产物

HoH5Ru HPd Ru

计算时间

2024-02-29 10:41:59.712483

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: agm006458209).

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 agm006458209
data_agm006458209
_cell_length_a     7.94233
_cell_length_b     7.94233
_cell_length_c     7.94233
_cell_angle_alpha  153.49209
_cell_angle_beta   150.53102
_cell_angle_gamma  40.04895
_cell_volume       109.79430
_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 0.00077 0.00000 0.00077 1.00000
  H1 H 0.13535 0.60422 0.53113 1.00000
  H2 H 0.22983 0.27136 0.95847 1.00000
  H3 H 0.40001 0.91308 0.48692 1.00000
  H4 H 0.92691 0.39578 0.53113 1.00000
  H5 H 0.68711 0.72864 0.95847 1.00000
  H6 H 0.57384 0.08692 0.48692 1.00000
  H7 H 0.66298 0.50000 0.16298 1.00000
  Pd1 Pd 0.21039 0.73913 0.47126 1.00000
  Pd2 Pd 0.73213 0.26087 0.47126 1.00000
  Ru1 Ru 0.57497 0.60446 0.97051 1.00000
  Ru2 Ru 0.36605 0.39554 0.97051 1.00000
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