导航

HEAS Data Platform · 材料科学计算数据库

Ho3As2H

Alexandria ALEX

Alex-ID: agm003418239 · 空间群: C2/c (#15)

基础信息

化学式
Ho3As2H
Alex-ID
agm003418239
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
267.18
ų
晶胞参数 a
5.6558
Å
晶胞参数 b
8.0824
Å
晶胞参数 c
6.7994
Å
α 角
107.27
°
β 角
114.58
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3As2H
Ho
6.00 · 50.0%
As
4.00 · 33.3%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1773
eV/atom
形成能
-1.0390
eV/atom
校正后总能量
-65.0163
eV
原始总能量
-65.0163
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0686
eV
费米能级态密度
5.0447
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1316_spg15

分解产物

HoAs Ho HoH2

计算时间

2022-02-13 07:56:03.895035

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: agm003418239).

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 agm003418239
data_agm003418239
_cell_length_a     5.65576
_cell_length_b     8.08242
_cell_length_c     6.79938
_cell_angle_alpha  107.26629
_cell_angle_beta   114.57615
_cell_angle_gamma  90.00000
_cell_volume       267.17900
_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 0.46325 0.25000 1.00000 1.00000
  Ho2 Ho 0.53675 0.75000 0.00000 1.00000
  Ho3 Ho 0.16487 0.08311 0.33187 1.00000
  Ho4 Ho 0.83300 0.41689 0.66813 1.00000
  Ho5 Ho 0.16700 0.58311 0.33187 1.00000
  Ho6 Ho 0.83513 0.91689 0.66813 1.00000
  As1 As 0.67001 0.58446 0.33774 1.00000
  As2 As 0.66774 0.08446 0.33774 1.00000
  As3 As 0.33226 0.91554 0.66226 1.00000
  As4 As 0.32999 0.41554 0.66226 1.00000
  H1 H 0.95334 0.75000 1.00000 1.00000
  H2 H 0.04666 0.25000 0.00000 1.00000
获取直接链接