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HoBH6

Alexandria ALEX

Alex-ID: agm079249653 · 空间群: C2 (#5)

基础信息

化学式
HoBH6
Alex-ID
agm079249653
元素数
3
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
69.27
ų
晶胞参数 a
3.8919
Å
晶胞参数 b
3.8218
Å
晶胞参数 c
6.5644
Å
α 角
54.44
°
β 角
74.33
°
γ 角
60.72
°

组成

元素组成(原子分数)
组成信息
化学式
HoBH6
Ho
1.00 · 12.5%
B
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0594
eV/atom
形成能
-0.4488
eV/atom
校正后总能量
-34.2852
eV
原始总能量
-34.2852
eV

电子结构

间接带隙
0.6755
eV
直接带隙
1.4144
eV
费米能级态密度
-0.0221
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_279_spg65

分解产物

HoH3 Ho(BH4)3

计算时间

2025-06-25 20:39:50

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: agm079249653).

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 agm079249653
data_agm079249653
_cell_length_a     3.89190
_cell_length_b     3.82177
_cell_length_c     6.56443
_cell_angle_alpha  54.44408
_cell_angle_beta   74.33128
_cell_angle_gamma  60.71665
_cell_volume       69.26900
_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 0.15874 0.13668 0.84343 1.00000
  B1 B 0.15477 0.56670 0.34377 1.00000
  H1 H 0.38865 0.74674 0.24064 1.00000
  H2 H 0.49625 0.44369 0.87740 1.00000
  H3 H 0.33859 0.13893 0.48839 1.00000
  H4 H 0.97918 0.60558 0.19721 1.00000
  H5 H 0.91206 0.76374 0.44945 1.00000
  H6 H 0.82176 0.84793 0.80970 1.00000
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