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ScInF4

Alexandria ALEX

Alex-ID: agm005847366 · 空间群: C2/c (#15)

基础信息

化学式
ScInF4
Alex-ID
agm005847366
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
206.74
ų
晶胞参数 a
5.3542
Å
晶胞参数 b
5.8511
Å
晶胞参数 c
7.3392
Å
α 角
103.98
°
β 角
111.39
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScInF4
Sc
2.00 · 16.7%
In
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0100
eV/atom
形成能
-3.5099
eV/atom
校正后总能量
-71.6854
eV
原始总能量
-71.6854
eV

电子结构

间接带隙
2.9406
eV
直接带隙
2.9406
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_828_spg15

分解产物

InF2 In ScF3

计算时间

2023-07-28 09:09:14.806571

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: agm005847366).

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 agm005847366
data_agm005847366
_cell_length_a     5.35424
_cell_length_b     5.85108
_cell_length_c     7.33920
_cell_angle_alpha  103.98478
_cell_angle_beta   111.39344
_cell_angle_gamma  90.00000
_cell_volume       206.74467
_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 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  In1 In 0.74674 0.75000 1.00000 1.00000
  In2 In 0.25326 0.25000 0.00000 1.00000
  F1 F 0.50197 0.06327 0.78258 1.00000
  F2 F 0.71939 0.43673 0.21742 1.00000
  F3 F 0.49803 0.93673 0.21742 1.00000
  F4 F 0.28061 0.56327 0.78258 1.00000
  F5 F 0.81484 0.79528 0.58127 1.00000
  F6 F 0.23357 0.70472 0.41873 1.00000
  F7 F 0.18516 0.20472 0.41873 1.00000
  F8 F 0.76643 0.29528 0.58127 1.00000
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