CaIn4(Ge2O7)2

Alexandria ALEX

Alex-ID: agm005220075 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

CaIn4(Ge2O7)2

Alex-ID

agm005220075

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

275.30

Å³

晶胞参数 a

7.4938

晶胞参数 b

7.4938

晶胞参数 c

7.4938

α 角

56.76

β 角

56.76

γ 角

56.76

组成

元素组成（原子分数）

组成信息

化学式

CaIn4(Ge2O7)2

1.00 · 4.3%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.2798

eV/atom

形成能

-1.8851

eV/atom

校正后总能量

-144.3212

原始总能量

-134.4891

电子结构

间接带隙

0.0000

直接带隙

0.0751

费米能级态密度

2.1444

总磁矩

-0.0001

μB

其他信息

原型 ID

AB4C4D14_2_spg160

分解产物

In2Ge2O7 Ca3In2(GeO4)3 In2O3 Ge

计算时间

2023-05-09 09:55:30.718953

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: agm005220075).

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

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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 agm005220075
data_agm005220075
_cell_length_a     7.49376
_cell_length_b     7.49376
_cell_length_c     7.49376
_cell_angle_alpha  56.75883
_cell_angle_beta   56.75883
_cell_angle_gamma  56.75883
_cell_volume       275.30176
_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 0.26202 0.26202 0.26202 1.00000
  In1 In 0.53975 0.99480 0.53975 1.00000
  In2 In 0.99480 0.53975 0.53975 1.00000
  In3 In 0.53975 0.53975 0.99480 1.00000
  In4 In 0.50934 0.50934 0.50934 1.00000
  Ge1 Ge 0.99305 0.49925 0.99305 1.00000
  Ge2 Ge 0.49925 0.99305 0.99305 1.00000
  Ge3 Ge 0.99305 0.99305 0.49925 1.00000
  Ge4 Ge 0.98677 0.98677 0.98677 1.00000
  O1 O 0.62688 0.62688 0.62688 1.00000
  O2 O 0.38362 0.38362 0.38362 1.00000
  O3 O 0.07287 0.07287 0.65896 1.00000
  O4 O 0.67702 0.67702 0.07279 1.00000
  O5 O 0.65896 0.07287 0.07287 1.00000
  O6 O 0.07279 0.67702 0.67702 1.00000
  O7 O 0.07287 0.65896 0.07287 1.00000
  O8 O 0.67702 0.07279 0.67702 1.00000
  O9 O 0.91721 0.91721 0.33007 1.00000
  O10 O 0.31216 0.31216 0.91061 1.00000
  O11 O 0.33007 0.91721 0.91721 1.00000
  O12 O 0.91061 0.31216 0.31216 1.00000
  O13 O 0.91721 0.33007 0.91721 1.00000
  O14 O 0.31216 0.91061 0.31216 1.00000

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