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HoNb(H3Au)2

Alexandria ALEX

Alex-ID: agm007724145 · 空间群: C2/c (#15)

基础信息

化学式
HoNb(H3Au)2
Alex-ID
agm007724145
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
199.05
ų
晶胞参数 a
5.9825
Å
晶胞参数 b
5.9825
Å
晶胞参数 c
5.7938
Å
α 角
81.64
°
β 角
98.36
°
γ 角
80.18
°

组成

元素组成(原子分数)
组成信息
化学式
HoNb(H3Au)2
Ho
2.00 · 10.0%
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1460
eV/atom
形成能
-0.2565
eV/atom
校正后总能量
-86.4119
eV
原始总能量
-86.4118
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1081
eV
费米能级态密度
2.8715
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_567_spg15

分解产物

HoH11 HoH3 HoAu4 NbH2

计算时间

2025-05-27 04:00:04

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: agm007724145).

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 agm007724145
data_agm007724145
_cell_length_a     5.98252
_cell_length_b     5.98252
_cell_length_c     5.79375
_cell_angle_alpha  81.63937
_cell_angle_beta   98.36063
_cell_angle_gamma  80.18213
_cell_volume       199.04883
_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 0.18688 0.18688 0.75000 1.00000
  Ho2 Ho 0.81312 0.81312 0.25000 1.00000
  Nb1 Nb 0.59079 0.59079 0.75000 1.00000
  Nb2 Nb 0.40921 0.40921 0.25000 1.00000
  H1 H 0.54717 0.87732 0.87938 1.00000
  H2 H 0.87732 0.54717 0.62062 1.00000
  H3 H 0.45283 0.12268 0.12062 1.00000
  H4 H 0.12268 0.45283 0.37938 1.00000
  H5 H 0.78957 0.26745 0.85214 1.00000
  H6 H 0.26745 0.78957 0.64786 1.00000
  H7 H 0.21043 0.73255 0.14786 1.00000
  H8 H 0.73255 0.21043 0.35214 1.00000
  H9 H 0.39718 0.41507 0.58436 1.00000
  H10 H 0.41507 0.39718 0.91564 1.00000
  H11 H 0.60282 0.58493 0.41564 1.00000
  H12 H 0.58493 0.60282 0.08436 1.00000
  Au1 Au 0.93790 0.30282 0.16412 1.00000
  Au2 Au 0.30282 0.93790 0.33588 1.00000
  Au3 Au 0.06210 0.69718 0.83588 1.00000
  Au4 Au 0.69718 0.06210 0.66412 1.00000
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