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ScSF

Alexandria ALEX

Alex-ID: agm005657815 · 空间群: I4/mmm (#139)

基础信息

化学式
ScSF
Alex-ID
agm005657815
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
94.47
ų
晶胞参数 a
3.3815
Å
晶胞参数 b
3.3815
Å
晶胞参数 c
8.6009
Å
α 角
101.34
°
β 角
101.34
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScSF
Sc
2.00 · 33.3%
S
2.00 · 33.3%
F
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2743
eV/atom
形成能
-2.9318
eV/atom
校正后总能量
-41.3498
eV
原始总能量
-40.0229
eV

电子结构

间接带隙
1.1639
eV
直接带隙
1.1849
eV
费米能级态密度
-0.0010
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_27_spg139

分解产物

Sc2S3 ScF3

计算时间

2023-06-17 08:53:12.594208

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: agm005657815).

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 agm005657815
data_agm005657815
_cell_length_a     3.38153
_cell_length_b     3.38153
_cell_length_c     8.60087
_cell_angle_alpha  101.33709
_cell_angle_beta   101.33709
_cell_angle_gamma  90.00000
_cell_volume       94.47191
_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
  Sc1 Sc 0.65462 0.15462 0.30925 1.00000
  Sc2 Sc 0.84538 0.34538 0.69075 1.00000
  S1 S 0.08981 0.58981 0.17962 1.00000
  S2 S 0.41019 0.91019 0.82038 1.00000
  F1 F 0.75010 0.75010 0.50020 1.00000
  F2 F 0.24990 0.24990 0.49980 1.00000
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