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CeGeF7

Alexandria ALEX

Alex-ID: agm024189281 · 空间群: P2_1 (#4)

基础信息

化学式
CeGeF7
Alex-ID
agm024189281
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
276.15
ų
晶胞参数 a
5.6332
Å
晶胞参数 b
6.0920
Å
晶胞参数 c
8.2338
Å
α 角
77.77
°
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
CeGeF7
Ce
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
0.0047
eV/atom
形成能
-3.4938
eV/atom
校正后总能量
-103.8790
eV
原始总能量
-103.8790
eV

电子结构

间接带隙
0.1290
eV
直接带隙
0.1390
eV
费米能级态密度
13.3299
总磁矩
2.0002
μB

其他信息

原型 ID

ABC7_80_spg2

分解产物

CeGeF7

计算时间

2024-11-14 16:35:50.214947

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: agm024189281).

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 agm024189281
data_agm024189281
_cell_length_a     5.63317
_cell_length_b     6.09201
_cell_length_c     8.23385
_cell_angle_alpha  77.76846
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.14914
_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
  Ce1 Ce 0.75388 0.66420 0.30956 1.00000
  Ce2 Ce 0.25388 0.33580 0.69044 1.00000
  Ge1 Ge 0.76728 0.80763 0.77879 1.00000
  Ge2 Ge 0.26728 0.19237 0.22121 1.00000
  F1 F 0.41520 0.57793 0.47098 1.00000
  F2 F 0.91520 0.42207 0.52902 1.00000
  F3 F 0.49348 0.97528 0.22428 1.00000
  F4 F 0.99348 0.02472 0.77572 1.00000
  F5 F 0.75636 0.77035 0.00397 1.00000
  F6 F 0.25636 0.22965 0.99603 1.00000
  F7 F 0.03710 0.97376 0.24128 1.00000
  F8 F 0.53710 0.02624 0.75872 1.00000
  F9 F 0.50864 0.39923 0.20074 1.00000
  F10 F 0.00864 0.60077 0.79926 1.00000
  F11 F 0.54670 0.58581 0.79031 1.00000
  F12 F 0.04670 0.41419 0.20969 1.00000
  F13 F 0.78329 0.85452 0.55279 1.00000
  F14 F 0.28329 0.14548 0.44721 1.00000
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