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HfCo3S7

Alexandria ALEX

Alex-ID: agm012995107 · 空间群: P1 (#1)

基础信息

化学式
HfCo3S7
Alex-ID
agm012995107
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
221.00
ų
晶胞参数 a
6.3840
Å
晶胞参数 b
7.1406
Å
晶胞参数 c
7.1439
Å
α 角
124.73
°
β 角
84.95
°
γ 角
120.53
°

组成

元素组成(原子分数)
组成信息
化学式
HfCo3S7
Hf
1.00 · 9.1%
Co
3.00 · 27.3%
S
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.3136
eV/atom
形成能
-0.8167
eV/atom
校正后总能量
-69.2007
eV
原始总能量
-64.5564
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
4.6883
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_23_spg8

分解产物

CoS2 HfS2 Co3S4

计算时间

2024-07-14 00:01:26.593687

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: agm012995107).

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 agm012995107
data_agm012995107
_cell_length_a     6.38395
_cell_length_b     7.14060
_cell_length_c     7.14391
_cell_angle_alpha  124.73286
_cell_angle_beta   84.95414
_cell_angle_gamma  120.52751
_cell_volume       221.00128
_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 0.45623 0.75963 0.59685 1.00000
  Co1 Co 0.29301 0.60621 0.15064 1.00000
  Co2 Co 0.28259 0.16296 0.70990 1.00000
  Co3 Co 0.90812 0.21036 0.72645 1.00000
  S1 S 0.29746 0.52137 0.80540 1.00000
  S2 S 0.87835 0.85125 0.65777 1.00000
  S3 S 0.62453 0.26900 0.89101 1.00000
  S4 S 0.25357 0.29365 0.18723 1.00000
  S5 S 0.01506 0.42779 0.30377 1.00000
  S6 S 0.68723 0.99285 0.37580 1.00000
  S7 S 0.36073 0.01868 0.37774 1.00000
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