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Ho2HfAs3

Alexandria ALEX

Alex-ID: agm017991877 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ho2HfAs3
Alex-ID
agm017991877
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
271.10
ų
晶胞参数 a
6.9215
Å
晶胞参数 b
6.9215
Å
晶胞参数 c
6.9355
Å
α 角
80.45
°
β 角
99.55
°
γ 角
59.89
°

组成

元素组成（原子分数）
组成信息
化学式
Ho2HfAs3
Ho
4.00 · 33.3%
Hf
2.00 · 16.7%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0065
eV/atom
形成能
-1.3482
eV/atom
校正后总能量
-82.2968
eV
原始总能量
-82.2968
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0156
eV
费米能级态密度
2.7208
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_144_spg12

分解产物

Ho5HfAs6 HfAs

计算时间

2025-03-24 14:19:06

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: agm017991877).

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 agm017991877
data_agm017991877
_cell_length_a     6.92146
_cell_length_b     6.92146
_cell_length_c     6.93552
_cell_angle_alpha  80.45113
_cell_angle_beta   99.54887
_cell_angle_gamma  59.89338
_cell_volume       271.09819
_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 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.83678 0.83678 0.50000 1.00000
  Ho4 Ho 0.16322 0.16322 0.50000 1.00000
  Hf1 Hf 0.66750 0.66750 0.00000 1.00000
  Hf2 Hf 0.33250 0.33250 0.00000 1.00000
  As1 As 0.73601 0.26399 0.23640 1.00000
  As2 As 0.26399 0.73601 0.76360 1.00000
  As3 As 0.08033 0.57743 0.23966 1.00000
  As4 As 0.42257 0.91967 0.23966 1.00000
  As5 As 0.57743 0.08033 0.76034 1.00000
  As6 As 0.91967 0.42257 0.76034 1.00000
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