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SrUF7

Alexandria ALEX

Alex-ID: agm024111535 · 空间群: P2_12_12 (#18)

基础信息

化学式
SrUF7
Alex-ID
agm024111535
元素数
3
位点数
18
空间群
P2_12_12 (#18)
晶系
orthorhombic
体积
337.43
ų
晶胞参数 a
5.8574
Å
晶胞参数 b
6.6921
Å
晶胞参数 c
8.6083
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrUF7
Sr
2.00 · 11.1%
U
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-4.0361
eV/atom
校正后总能量
-118.4934
eV
原始总能量
-118.4934
eV

电子结构

间接带隙
0.5115
eV
直接带隙
0.5151
eV
费米能级态密度
0.5233
总磁矩
2.0001
μB

其他信息

原型 ID

ABC7_218_spg18

分解产物

SrUF7

计算时间

2024-12-03 04:00:32

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: agm024111535).

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 agm024111535
data_agm024111535
_cell_length_a     5.85745
_cell_length_b     6.69210
_cell_length_c     8.60826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.43176
_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
  Sr1 Sr 0.00000 0.50000 0.28309 1.00000
  Sr2 Sr 0.50000 0.00000 0.71691 1.00000
  U1 U 0.00000 0.50000 0.74410 1.00000
  U2 U 0.50000 0.00000 0.25590 1.00000
  F1 F 0.19233 0.57809 0.53064 1.00000
  F2 F 0.30767 0.07809 0.46936 1.00000
  F3 F 0.79114 0.18482 0.23214 1.00000
  F4 F 0.70886 0.68482 0.76786 1.00000
  F5 F 0.67142 0.72181 0.21226 1.00000
  F6 F 0.82858 0.22181 0.78774 1.00000
  F7 F 0.20886 0.81518 0.23214 1.00000
  F8 F 0.29114 0.31518 0.76786 1.00000
  F9 F 0.00000 0.50000 0.99047 1.00000
  F10 F 0.50000 0.00000 0.00953 1.00000
  F11 F 0.80767 0.42191 0.53064 1.00000
  F12 F 0.69233 0.92191 0.46936 1.00000
  F13 F 0.32858 0.27819 0.21226 1.00000
  F14 F 0.17142 0.77819 0.78774 1.00000
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