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SrHfS3

Alexandria ALEX

Alex-ID: agm003139986 · 空间群: Cm (#8)

基础信息

化学式
SrHfS3
Alex-ID
agm003139986
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
276.49
ų
晶胞参数 a
10.1750
Å
晶胞参数 b
7.7025
Å
晶胞参数 c
3.8307
Å
α 角
90.01
°
β 角
79.15
°
γ 角
109.95
°

组成

元素组成(原子分数)
组成信息
化学式
SrHfS3
Sr
2.00 · 20.0%
S
6.00 · 60.0%
Hf
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0697
eV/atom
形成能
-2.1455
eV/atom
校正后总能量
-69.5054
eV
原始总能量
-65.5247
eV

电子结构

间接带隙
1.7165
eV
直接带隙
1.7377
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_3838_spg8

分解产物

SrHfS3

计算时间

2016-03-11 07:12:24

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: agm003139986).

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 agm003139986
data_agm003139986
_cell_length_a     10.17499
_cell_length_b     7.70253
_cell_length_c     3.83073
_cell_angle_alpha  90.00544
_cell_angle_beta   79.14517
_cell_angle_gamma  109.94829
_cell_volume       276.49340
_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
  Sr1 Sr 0.42109 0.45902 0.42137 1.00000
  Sr2 Sr 0.57462 0.05451 0.34459 1.00000
  S1 S 0.15369 0.54260 0.55500 1.00000
  S2 S 0.87825 0.23810 0.19300 1.00000
  S3 S 0.26159 0.02314 0.50111 1.00000
  S4 S 0.61148 0.36415 0.82624 1.00000
  S5 S 0.93115 0.70471 0.16655 1.00000
  S6 S 0.45163 0.75894 0.90606 1.00000
  Hf1 Hf 0.88062 0.45285 0.69189 1.00000
  Hf2 Hf 0.19891 0.78542 0.03243 1.00000
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