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Sc3VF12

Alexandria ALEX

Alex-ID: agm077437293 · 空间群: R-3 (#148)

基础信息

化学式
Sc3VF12
Alex-ID
agm077437293
元素数
3
位点数
16
空间群
R-3 (#148)
晶系
trigonal
体积
258.71
ų
晶胞参数 a
6.9498
Å
晶胞参数 b
6.9533
Å
晶胞参数 c
6.9540
Å
α 角
109.52
°
β 角
109.44
°
γ 角
109.45
°

组成

元素组成(原子分数)
组成信息
化学式
Sc3VF12
Sc
3.00 · 18.8%
V
1.00 · 6.3%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0024
eV/atom
形成能
-4.0423
eV/atom
校正后总能量
-109.8372
eV
原始总能量
-108.1552
eV

电子结构

间接带隙
2.4154
eV
直接带隙
2.4794
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

AB3C12_45_spg229

分解产物

ScVF6 ScF3

计算时间

2025-01-14 13:28:37

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: agm077437293).

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 agm077437293
data_agm077437293
_cell_length_a     6.94978
_cell_length_b     6.95327
_cell_length_c     6.95399
_cell_angle_alpha  109.52044
_cell_angle_beta   109.43874
_cell_angle_gamma  109.44660
_cell_volume       258.71060
_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 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  F1 F 0.73643 0.99997 0.77163 1.00000
  F2 F 0.54076 0.76995 0.27080 1.00000
  F3 F 0.26357 0.00003 0.22837 1.00000
  F4 F 0.23280 0.72861 0.46145 1.00000
  F5 F 0.23000 0.26609 0.00406 1.00000
  F6 F 0.45924 0.23005 0.72920 1.00000
  F7 F 0.77000 0.73391 0.99594 1.00000
  F8 F 0.26895 0.53828 0.76924 1.00000
  F9 F 0.76721 0.27139 0.53855 1.00000
  F10 F 0.99857 0.77229 0.73469 1.00000
  F11 F 0.73105 0.46172 0.23076 1.00000
  F12 F 0.00143 0.22771 0.26531 1.00000
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