Ca8(InGe3)3

Alexandria ALEX

Alex-ID: agm008201199 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ca8(InGe3)3

Alex-ID

agm008201199

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

495.23

Å³

晶胞参数 a

5.9536

晶胞参数 b

5.9536

晶胞参数 c

20.6885

α 角

82.69

β 角

82.69

γ 角

42.98

组成

元素组成（原子分数）

组成信息

化学式

Ca8(InGe3)3

8.00 · 40.0%

3.00 · 15.0%

9.00 · 45.0%

能量与稳定性

凸包上方能量

0.0692

eV/atom

形成能

-0.4732

eV/atom

校正后总能量

-75.3450

原始总能量

-75.3450

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.6335

总磁矩

0.0000

μB

其他信息

原型 ID

A3B8C9_3_spg12

分解产物

CaIn2 CaGe2 CaGe

计算时间

2024-04-06 20:05:41

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: agm008201199).

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 agm008201199
data_agm008201199
_cell_length_a     5.95356
_cell_length_b     5.95356
_cell_length_c     20.68850
_cell_angle_alpha  82.68549
_cell_angle_beta   82.68549
_cell_angle_gamma  42.98105
_cell_volume       495.23003
_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 0.53385 0.53385 0.32071 1.00000
  Ca2 Ca 0.28750 0.28750 0.06957 1.00000
  Ca3 Ca 0.03144 0.03144 0.82593 1.00000
  Ca4 Ca 0.78217 0.78217 0.57311 1.00000
  Ca5 Ca 0.21783 0.21783 0.42689 1.00000
  Ca6 Ca 0.96856 0.96856 0.17407 1.00000
  Ca7 Ca 0.71250 0.71250 0.93043 1.00000
  Ca8 Ca 0.46615 0.46615 0.67929 1.00000
  In1 In 0.75051 0.75051 0.75193 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.24949 0.24949 0.24807 1.00000
  Ge1 Ge 0.82345 0.82345 0.32185 1.00000
  Ge2 Ge 0.57257 0.57257 0.07137 1.00000
  Ge3 Ge 0.32075 0.32075 0.82606 1.00000
  Ge4 Ge 0.07129 0.07129 0.57440 1.00000
  Ge5 Ge 0.92871 0.92871 0.42560 1.00000
  Ge6 Ge 0.67925 0.67925 0.17394 1.00000
  Ge7 Ge 0.42743 0.42743 0.92863 1.00000
  Ge8 Ge 0.17655 0.17655 0.67815 1.00000
  Ge9 Ge 0.00000 0.00000 0.00000 1.00000

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