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Li4Hf3S8

Alexandria ALEX

Alex-ID: agm005706111 · 空间群: R-3m (#166)

基础信息

化学式
Li4Hf3S8
Alex-ID
agm005706111
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
304.12
ų
晶胞参数 a
7.3608
Å
晶胞参数 b
7.3608
Å
晶胞参数 c
7.7504
Å
α 角
61.65
°
β 角
61.65
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li4Hf3S8
Li
4.00 · 26.7%
Hf
3.00 · 20.0%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0307
eV/atom
形成能
-1.8592
eV/atom
校正后总能量
-98.4228
eV
原始总能量
-93.1151
eV

电子结构

间接带隙
1.3134
eV
直接带隙
1.3134
eV
费米能级态密度
-0.0007
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

Li2HfS3 HfS2

计算时间

2023-06-29 18:07:41.335192

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: agm005706111).

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 agm005706111
data_agm005706111
_cell_length_a     7.36082
_cell_length_b     7.36082
_cell_length_c     7.75040
_cell_angle_alpha  61.64926
_cell_angle_beta   61.64926
_cell_angle_gamma  60.00001
_cell_volume       304.12312
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.36521 0.36521 0.90438 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.63479 0.63479 0.09562 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24086 0.24086 0.27743 1.00000
  S2 S 0.23030 0.74672 0.27626 1.00000
  S3 S 0.74672 0.74672 0.27626 1.00000
  S4 S 0.74672 0.23030 0.27626 1.00000
  S5 S 0.75914 0.75914 0.72257 1.00000
  S6 S 0.76970 0.25328 0.72374 1.00000
  S7 S 0.25328 0.25328 0.72374 1.00000
  S8 S 0.25328 0.76970 0.72374 1.00000
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