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Sc(O3F)2

Alexandria ALEX

Alex-ID: agm005774575 · 空间群: P-1 (#2)

基础信息

化学式
Sc(O3F)2
Alex-ID
agm005774575
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
132.71
ų
晶胞参数 a
3.2604
Å
晶胞参数 b
7.0743
Å
晶胞参数 c
6.6099
Å
α 角
118.74
°
β 角
93.83
°
γ 角
93.17
°

组成

元素组成(原子分数)
组成信息
化学式
Sc(O3F)2
Sc
1.00 · 11.1%
O
6.00 · 66.7%
F
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.7395
eV/atom
校正后总能量
-54.5771
eV
原始总能量
-50.3633
eV

电子结构

间接带隙
0.3463
eV
直接带隙
0.4930
eV
费米能级态密度
0.1884
总磁矩
1.0005
μB

其他信息

原型 ID

AB2C6_317_spg12

分解产物

Sc(O3F)2

计算时间

2023-07-09 01:59:01.032072

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: agm005774575).

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 agm005774575
data_agm005774575
_cell_length_a     3.26042
_cell_length_b     7.07426
_cell_length_c     6.60990
_cell_angle_alpha  118.73773
_cell_angle_beta   93.83377
_cell_angle_gamma  93.17410
_cell_volume       132.71113
_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 0.00000 0.00000 0.00000 1.00000
  O1 O 0.92446 0.58761 0.27571 1.00000
  O2 O 0.07554 0.41239 0.72429 1.00000
  O3 O 0.87856 0.72730 0.65702 1.00000
  O4 O 0.94439 0.25878 0.52500 1.00000
  O5 O 0.05561 0.74122 0.47500 1.00000
  O6 O 0.12144 0.27270 0.34298 1.00000
  F1 F 0.50329 0.87616 0.08812 1.00000
  F2 F 0.49671 0.12384 0.91188 1.00000
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