Ca2GeO4

Alexandria ALEX

Alex-ID: agm005226892 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Ca2GeO4

Alex-ID

agm005226892

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

200.69

Å³

晶胞参数 a

5.7992

晶胞参数 b

5.7992

晶胞参数 c

6.8907

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ca2GeO4

4.00 · 28.6%

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.1882

eV/atom

形成能

-2.8057

eV/atom

校正后总能量

-96.1877

原始总能量

-90.5694

电子结构

间接带隙

3.5714

直接带隙

3.5714

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_91_spg5

分解产物

Ca2GeO4

计算时间

2023-05-06 18:22:47.632912

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: agm005226892).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005226892
data_agm005226892
_cell_length_a     5.79915
_cell_length_b     5.79915
_cell_length_c     6.89066
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       200.68759
_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
  Ca1 Ca 0.66667 0.33333 0.36122 1.00000
  Ca2 Ca 0.33333 0.66667 0.63878 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.66667 0.33333 0.81111 1.00000
  Ge2 Ge 0.33333 0.66667 0.18889 1.00000
  O1 O 0.66667 0.33333 0.05973 1.00000
  O2 O 0.33333 0.66667 0.94027 1.00000
  O3 O 0.34539 0.17269 0.70368 1.00000
  O4 O 0.82731 0.65461 0.70368 1.00000
  O5 O 0.82731 0.17269 0.70368 1.00000
  O6 O 0.65461 0.82731 0.29632 1.00000
  O7 O 0.17269 0.34539 0.29632 1.00000
  O8 O 0.17269 0.82731 0.29632 1.00000

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