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Fe2Ge3O8

Alexandria ALEX

Alex-ID: agm005644833 · 空间群: C2/m (#12)

基础信息

化学式
Fe2Ge3O8
Alex-ID
agm005644833
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
143.97
ų
晶胞参数 a
4.9703
Å
晶胞参数 b
5.8980
Å
晶胞参数 c
5.8980
Å
α 角
59.06
°
β 角
77.97
°
γ 角
77.97
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2Ge3O8
Fe
2.00 · 15.4%
Ge
3.00 · 23.1%
O
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-1.9908
eV/atom
校正后总能量
-96.3233
eV
原始总能量
-85.2390
eV

电子结构

间接带隙
1.6722
eV
直接带隙
1.8543
eV
费米能级态密度
0.0000
总磁矩
8.0078
μB

其他信息

原型 ID

A2B3C8_40_spg12

分解产物

Fe2GeO4 GeO2

计算时间

2023-06-16 03:29:41.167798

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: agm005644833).

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 agm005644833
data_agm005644833
_cell_length_a     4.97031
_cell_length_b     5.89798
_cell_length_c     5.89798
_cell_angle_alpha  59.05651
_cell_angle_beta   77.96907
_cell_angle_gamma  77.96907
_cell_volume       143.97261
_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
  Fe1 Fe 0.37833 0.71425 0.71425 1.00000
  Fe2 Fe 0.62167 0.28575 0.28575 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 1.00000 0.74097 0.25903 1.00000
  Ge3 Ge 0.00000 0.25903 0.74097 1.00000
  O1 O 0.90756 0.39634 0.39634 1.00000
  O2 O 0.09244 0.60366 0.60366 1.00000
  O3 O 0.87651 0.90086 0.90086 1.00000
  O4 O 0.12349 0.09914 0.09914 1.00000
  O5 O 0.62777 0.33548 0.88678 1.00000
  O6 O 0.62777 0.88678 0.33548 1.00000
  O7 O 0.37223 0.11322 0.66452 1.00000
  O8 O 0.37223 0.66452 0.11322 1.00000
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