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SmGeF7

Alexandria ALEX

Alex-ID: agm024111801 · 空间群: P2_1 (#4)

基础信息

化学式
SmGeF7
Alex-ID
agm024111801
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
262.12
ų
晶胞参数 a
5.5454
Å
晶胞参数 b
5.9758
Å
晶胞参数 c
8.0880
Å
α 角
77.95
°
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
SmGeF7
Sm
2.00 · 11.1%
Ge
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
-3.5466
eV/atom
校正后总能量
-102.4088
eV
原始总能量
-102.4088
eV

电子结构

间接带隙
5.6962
eV
直接带隙
5.6962
eV
费米能级态密度
0.0000
总磁矩
0.1647
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

SmGeF7

计算时间

2024-10-12 16:55:50.601726

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: agm024111801).

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 agm024111801
data_agm024111801
_cell_length_a     5.54543
_cell_length_b     5.97584
_cell_length_c     8.08805
_cell_angle_alpha  77.94770
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.11875
_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
  Sm1 Sm 0.75316 0.16418 0.80926 1.00000
  Sm2 Sm 0.25316 0.83582 0.19074 1.00000
  Ge1 Ge 0.76646 0.30722 0.27820 1.00000
  Ge2 Ge 0.26646 0.69278 0.72180 1.00000
  F1 F 0.42140 0.07369 0.97194 1.00000
  F2 F 0.92140 0.92631 0.02806 1.00000
  F3 F 0.48852 0.46636 0.72398 1.00000
  F4 F 0.98852 0.53364 0.27602 1.00000
  F5 F 0.75623 0.26709 0.50725 1.00000
  F6 F 0.25623 0.73291 0.49275 1.00000
  F7 F 0.02600 0.47653 0.73974 1.00000
  F8 F 0.52600 0.52347 0.26026 1.00000
  F9 F 0.51921 0.89574 0.70265 1.00000
  F10 F 0.01921 0.10426 0.29735 1.00000
  F11 F 0.55003 0.07412 0.29064 1.00000
  F12 F 0.05003 0.92588 0.70936 1.00000
  F13 F 0.78088 0.35715 0.04823 1.00000
  F14 F 0.28088 0.64285 0.95177 1.00000
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