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Hf6As2S

Alexandria ALEX

Alex-ID: agm005774334 · 空间群: C2/m (#12)

基础信息

化学式
Hf6As2S
Alex-ID
agm005774334
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
175.30
ų
晶胞参数 a
3.5632
Å
晶胞参数 b
6.0505
Å
晶胞参数 c
8.5085
Å
α 角
90.57
°
β 角
90.00
°
γ 角
107.12
°

组成

元素组成(原子分数)
组成信息
化学式
Hf6As2S
Hf
6.00 · 66.7%
As
2.00 · 22.2%
S
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0556
eV/atom
形成能
-0.9116
eV/atom
校正后总能量
-81.3520
eV
原始总能量
-80.6885
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
6.2401
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_945_spg12

分解产物

Hf2As Hf3As HfS

计算时间

2023-07-09 17:24:27.766988

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: agm005774334).

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 agm005774334
data_agm005774334
_cell_length_a     3.56320
_cell_length_b     6.05054
_cell_length_c     8.50853
_cell_angle_alpha  90.56577
_cell_angle_beta   90.00000
_cell_angle_gamma  107.12475
_cell_volume       175.29600
_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 0.85349 0.70697 0.44217 1.00000
  Hf2 Hf 0.14651 0.29303 0.55783 1.00000
  Hf3 Hf 0.85856 0.71712 0.06232 1.00000
  Hf4 Hf 0.14144 0.28288 0.93768 1.00000
  Hf5 Hf 0.55459 0.10918 0.21469 1.00000
  Hf6 Hf 0.44541 0.89082 0.78531 1.00000
  As1 As 0.23738 0.47475 0.24756 1.00000
  As2 As 0.76262 0.52525 0.75244 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
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