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Ho4AsSe2

Alexandria ALEX

Alex-ID: agm005990551 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ho4AsSe2
Alex-ID
agm005990551
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
349.97
ų
晶胞参数 a
3.9292
Å
晶胞参数 b
6.8055
Å
晶胞参数 c
13.6700
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.78
°

组成

元素组成（原子分数）
组成信息
化学式
Ho4AsSe2
As
2.00 · 14.3%
Ho
8.00 · 57.1%
Se
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1149
eV/atom
形成能
-1.3523
eV/atom
校正后总能量
-78.8218
eV
原始总能量
-78.8217
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.8307
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_731_spg63

分解产物

Ho3AsSe2 Ho

计算时间

2023-08-31 13:17:51

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: agm005990551).

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 agm005990551
data_agm005990551
_cell_length_a     3.92918
_cell_length_b     6.80547
_cell_length_c     13.67002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.77884
_cell_volume       349.97285
_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
  As1 As 0.59912 0.19824 0.75000 1.00000
  As2 As 0.40088 0.80176 0.25000 1.00000
  Ho1 Ho 0.78456 0.56912 0.12721 1.00000
  Ho2 Ho 0.78456 0.56912 0.37279 1.00000
  Ho3 Ho 0.21544 0.43088 0.87279 1.00000
  Ho4 Ho 0.21544 0.43088 0.62721 1.00000
  Ho5 Ho 0.94001 0.88003 0.75000 1.00000
  Ho6 Ho 0.05999 0.11997 0.25000 1.00000
  Ho7 Ho 0.50000 0.00000 0.00000 1.00000
  Ho8 Ho 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.14140 0.28280 0.43681 1.00000
  Se2 Se 0.85860 0.71720 0.93681 1.00000
  Se3 Se 0.14140 0.28280 0.06319 1.00000
  Se4 Se 0.85860 0.71720 0.56319 1.00000
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