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Hf3HSe5

Alexandria ALEX

Alex-ID: agm003563750 · 空间群: C2/m (#12)

基础信息

化学式
Hf3HSe5
Alex-ID
agm003563750
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
453.51
ų
晶胞参数 a
7.4869
Å
晶胞参数 b
7.4869
Å
晶胞参数 c
9.7240
Å
α 角
66.30
°
β 角
66.30
°
γ 角
74.60
°

组成

元素组成(原子分数)
组成信息
化学式
Hf3HSe5
Hf
6.00 · 33.3%
H
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.3187
eV/atom
形成能
-0.9089
eV/atom
校正后总能量
-117.4662
eV
原始总能量
-117.4662
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
6.4284
总磁矩
0.8069
μB

其他信息

原型 ID

AB3C5_230_spg12

分解产物

HfHSe HfSe2

计算时间

2022-03-24 21:58:08.560096

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: agm003563750).

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 agm003563750
data_agm003563750
_cell_length_a     7.48692
_cell_length_b     7.48692
_cell_length_c     9.72399
_cell_angle_alpha  66.30491
_cell_angle_beta   66.30491
_cell_angle_gamma  74.60346
_cell_volume       453.51053
_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
  Hf1 Hf 0.66779 0.66779 0.82779 1.00000
  Hf2 Hf 0.67289 0.67289 0.32882 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Hf4 Hf 0.00000 0.00000 0.50000 1.00000
  Hf5 Hf 0.33221 0.33221 0.17221 1.00000
  Hf6 Hf 0.32711 0.32711 0.67118 1.00000
  H1 H 0.13001 0.13001 0.76350 1.00000
  H2 H 0.86999 0.86999 0.23650 1.00000
  Se1 Se 0.97039 0.37989 0.36448 1.00000
  Se2 Se 0.29241 0.70759 0.00000 1.00000
  Se3 Se 0.77324 0.77324 0.01613 1.00000
  Se4 Se 0.44787 0.44787 0.35475 1.00000
  Se5 Se 0.55213 0.55213 0.64525 1.00000
  Se6 Se 0.22676 0.22676 0.98387 1.00000
  Se7 Se 0.37989 0.97039 0.36448 1.00000
  Se8 Se 0.70759 0.29241 0.00000 1.00000
  Se9 Se 0.02961 0.62011 0.63552 1.00000
  Se10 Se 0.62011 0.02961 0.63552 1.00000
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