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HoH9

Alexandria ALEX

Alex-ID: agm006199508 · 空间群: P1 (#1)

基础信息

化学式
HoH9
Alex-ID
agm006199508
元素数
2
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
87.84
ų
晶胞参数 a
6.1460
Å
晶胞参数 b
3.5504
Å
晶胞参数 c
9.0384
Å
α 角
113.86
°
β 角
75.60
°
γ 角
150.03
°

组成

元素组成(原子分数)
组成信息
化学式
HoH9
H
9.00 · 90.0%
Ho
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0394
eV/atom
形成能
-0.2724
eV/atom
校正后总能量
-36.4604
eV
原始总能量
-36.4604
eV

电子结构

间接带隙
0.7843
eV
直接带隙
2.1329
eV
费米能级态密度
-0.0129
总磁矩
0.0000
μB

其他信息

原型 ID

AB9_31_spg8

分解产物

HoH11 HoH3

计算时间

2024-02-06 19:56:38

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: agm006199508).

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 agm006199508
data_agm006199508
_cell_length_a     6.14597
_cell_length_b     3.55044
_cell_length_c     9.03842
_cell_angle_alpha  113.85952
_cell_angle_beta   75.60265
_cell_angle_gamma  150.02936
_cell_volume       87.84200
_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 0.08219 0.58906 0.48845 1.00000
  H2 H 0.98808 0.12168 0.64289 1.00000
  H3 H 0.35478 0.38340 0.81639 1.00000
  H4 H 0.08125 0.59584 0.40690 1.00000
  H5 H 0.23853 0.20414 0.25158 1.00000
  H6 H 0.36742 0.20645 0.23816 1.00000
  H7 H 0.75145 0.81769 0.65335 1.00000
  H8 H 0.76405 0.62997 0.94702 1.00000
  H9 H 0.50817 0.88182 0.07655 1.00000
  Ho1 Ho 0.09648 0.62732 0.94687 1.00000
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