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Hf7PS12

Alexandria ALEX

Alex-ID: agm005806829 · 空间群: R-3 (#148)

基础信息

化学式
Hf7PS12
Alex-ID
agm005806829
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
447.53
ų
晶胞参数 a
8.1766
Å
晶胞参数 b
8.1766
Å
晶胞参数 c
8.1766
Å
α 角
107.61
°
β 角
107.61
°
γ 角
107.61
°

组成

元素组成(原子分数)
组成信息
化学式
Hf7PS12
Hf
7.00 · 35.0%
P
1.00 · 5.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0829
eV/atom
形成能
-1.8699
eV/atom
校正后总能量
-162.0105
eV
原始总能量
-154.0490
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
4.3515
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_30_spg148

分解产物

HfP HfS2

计算时间

2023-07-16 05:32:43.354449

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: agm005806829).

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 agm005806829
data_agm005806829
_cell_length_a     8.17658
_cell_length_b     8.17658
_cell_length_c     8.17659
_cell_angle_alpha  107.60530
_cell_angle_beta   107.60529
_cell_angle_gamma  107.60530
_cell_volume       447.53218
_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 0.96139 0.64239 0.87855 1.00000
  Hf2 Hf 0.35761 0.12145 0.03861 1.00000
  Hf3 Hf 0.12145 0.03861 0.35761 1.00000
  Hf4 Hf 0.50000 0.50000 0.50000 1.00000
  Hf5 Hf 0.87855 0.96139 0.64239 1.00000
  Hf6 Hf 0.64239 0.87855 0.96139 1.00000
  Hf7 Hf 0.03861 0.35761 0.12145 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  S1 S 0.92368 0.30963 0.77745 1.00000
  S2 S 0.69037 0.22255 0.07632 1.00000
  S3 S 0.45575 0.15681 0.37879 1.00000
  S4 S 0.84319 0.62121 0.54425 1.00000
  S5 S 0.22255 0.07632 0.69037 1.00000
  S6 S 0.62121 0.54425 0.84319 1.00000
  S7 S 0.37879 0.45575 0.15681 1.00000
  S8 S 0.77745 0.92368 0.30963 1.00000
  S9 S 0.15681 0.37879 0.45575 1.00000
  S10 S 0.54425 0.84319 0.62121 1.00000
  S11 S 0.30963 0.77745 0.92368 1.00000
  S12 S 0.07632 0.69037 0.22255 1.00000
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