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Ho2NbH7

Alexandria ALEX

Alex-ID: agm006205129 · 空间群: R-3m (#166)

基础信息

化学式
Ho2NbH7
Alex-ID
agm006205129
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
136.80
ų
晶胞参数 a
5.1391
Å
晶胞参数 b
5.1394
Å
晶胞参数 c
6.6737
Å
α 角
112.59
°
β 角
67.38
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2NbH7
H
7.00 · 70.0%
Nb
1.00 · 10.0%
Ho
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3061
eV/atom
形成能
-0.3260
eV/atom
校正后总能量
-45.1653
eV
原始总能量
-45.1653
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
2.2767
总磁矩
2.0083
μB

其他信息

原型 ID

AB2C7_484_spg166

分解产物

NbH HoH3

计算时间

2023-11-23 15:36:11

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: agm006205129).

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 agm006205129
data_agm006205129
_cell_length_a     5.13907
_cell_length_b     5.13942
_cell_length_c     6.67367
_cell_angle_alpha  112.59351
_cell_angle_beta   67.38466
_cell_angle_gamma  119.99342
_cell_volume       136.79861
_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
  H1 H 0.10657 0.78310 0.15813 1.00000
  H2 H 0.83999 0.92841 0.83546 1.00000
  H3 H 0.40080 0.48940 0.83552 1.00000
  H4 H 0.10623 0.22225 0.15808 1.00000
  H5 H 0.47316 0.85556 0.49684 1.00000
  H6 H 0.54570 0.22208 0.15809 1.00000
  H7 H 0.84024 0.48930 0.83559 1.00000
  Nb1 Nb 0.97328 0.35579 0.99682 1.00000
  Ho1 Ho 0.35853 0.97050 0.84083 1.00000
  Ho2 Ho 0.58790 0.74100 0.15281 1.00000
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