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HfSc3In3Se8

Alexandria ALEX

Alex-ID: agm004690109 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
HfSc3In3Se8
Alex-ID
agm004690109
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
404.49
ų
晶胞参数 a
7.7748
Å
晶胞参数 b
7.7753
Å
晶胞参数 c
8.9371
Å
α 角
115.78
°
β 角
90.00
°
γ 角
120.03
°

组成

元素组成（原子分数）
组成信息
化学式
HfSc3In3Se8
Hf
1.00 · 6.7%
Sc
3.00 · 20.0%
In
3.00 · 20.0%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-1.2212
eV/atom
校正后总能量
-83.4993
eV
原始总能量
-83.4993
eV

电子结构

间接带隙
0.3057
eV
直接带隙
0.5644
eV
费米能级态密度
0.1633
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

HfSe2 Sc2Se3 In InSe

计算时间

2023-02-12 20:51:54.254263

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: agm004690109).

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 agm004690109
data_agm004690109
_cell_length_a     7.77484
_cell_length_b     7.77534
_cell_length_c     8.93710
_cell_angle_alpha  115.77885
_cell_angle_beta   89.99525
_cell_angle_gamma  120.02512
_cell_volume       404.48565
_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 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.26656 0.53363 0.30115 1.00000
  Se2 Se 0.73344 0.46637 0.69885 1.00000
  Se3 Se 0.76845 0.53735 0.29995 1.00000
  Se4 Se 0.23155 0.46265 0.70005 1.00000
  Se5 Se 0.76830 0.03114 0.30022 1.00000
  Se6 Se 0.23170 0.96886 0.69978 1.00000
  Se7 Se 0.26301 0.03158 0.30047 1.00000
  Se8 Se 0.73699 0.96842 0.69953 1.00000
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