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Ho(HBr2)2

Alexandria ALEX

Alex-ID: agm006642007 · 空间群: C2/m (#12)

基础信息

化学式
Ho(HBr2)2
Alex-ID
agm006642007
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
209.05
ų
晶胞参数 a
7.4769
Å
晶胞参数 b
7.4769
Å
晶胞参数 c
9.5851
Å
α 角
50.33
°
β 角
50.33
°
γ 角
31.42
°

组成

元素组成(原子分数)
组成信息
化学式
Ho(HBr2)2
Ho
1.00 · 14.3%
H
2.00 · 28.6%
Br
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.2114
eV/atom
形成能
-0.9748
eV/atom
校正后总能量
-24.5728
eV
原始总能量
-24.5728
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0282
eV
费米能级态密度
4.5869
总磁矩
1.0431
μB

其他信息

原型 ID

AB2C4_998_spg71

分解产物

H2Br HoBr3

计算时间

2024-03-05 02:31:36.411829

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: agm006642007).

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 agm006642007
data_agm006642007
_cell_length_a     7.47688
_cell_length_b     7.47688
_cell_length_c     9.58513
_cell_angle_alpha  50.32522
_cell_angle_beta   50.32522
_cell_angle_gamma  31.41745
_cell_volume       209.05445
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.03394 0.03394 0.47525 1.00000
  H2 H 0.96606 0.96606 0.52475 1.00000
  Br1 Br 0.57641 0.57641 0.10700 1.00000
  Br2 Br 0.42359 0.42359 0.89300 1.00000
  Br3 Br 0.23878 0.23878 0.65001 1.00000
  Br4 Br 0.76122 0.76122 0.34999 1.00000
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