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HoGaH6

Alexandria ALEX

Alex-ID: agm079478043 · 空间群: C2 (#5)

基础信息

化学式
HoGaH6
Alex-ID
agm079478043
元素数
3
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
103.70
ų
晶胞参数 a
3.3889
Å
晶胞参数 b
4.8297
Å
晶胞参数 c
6.7854
Å
α 角
110.84
°
β 角
89.26
°
γ 角
92.48
°

组成

元素组成(原子分数)
组成信息
化学式
HoGaH6
Ho
1.00 · 12.5%
Ga
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2498
eV/atom
形成能
-0.1237
eV/atom
校正后总能量
-28.0355
eV
原始总能量
-28.0355
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1146
eV
费米能级态密度
1.8433
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_5_spg149

分解产物

HoH11 HoH3 Ga

计算时间

2025-06-26 20:07:27

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: agm079478043).

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 agm079478043
data_agm079478043
_cell_length_a     3.38885
_cell_length_b     4.82973
_cell_length_c     6.78539
_cell_angle_alpha  110.83521
_cell_angle_beta   89.26348
_cell_angle_gamma  92.48235
_cell_volume       103.69804
_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 0.50026 0.27398 0.51807 1.00000
  Ga1 Ga 0.99927 0.70666 0.38256 1.00000
  H1 H 0.58432 0.16024 0.16974 1.00000
  H2 H 0.41043 0.04172 0.16961 1.00000
  H3 H 0.01230 0.56717 0.61575 1.00000
  H4 H 0.38886 0.45009 0.88898 1.00000
  H5 H 0.98900 0.07840 0.61631 1.00000
  H6 H 0.61556 0.47174 0.88898 1.00000
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