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Ca3In3Ga8

Alexandria ALEX

Alex-ID: agm005682687 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ca3In3Ga8
Alex-ID
agm005682687
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
313.01
ų
晶胞参数 a
4.3616
Å
晶胞参数 b
8.9040
Å
晶胞参数 c
8.9040
Å
α 角
71.74
°
β 角
75.82
°
γ 角
75.82
°

组成

元素组成（原子分数）
组成信息
化学式
Ca3In3Ga8
Ca
3.00 · 21.4%
In
3.00 · 21.4%
Ga
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0262
eV/atom
形成能
-0.3261
eV/atom
校正后总能量
-43.1156
eV
原始总能量
-43.1156
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.0293
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

CaGa4 CaGa2 In

计算时间

2023-06-29 09:35:43.992597

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: agm005682687).

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 agm005682687
data_agm005682687
_cell_length_a     4.36156
_cell_length_b     8.90397
_cell_length_c     8.90397
_cell_angle_alpha  71.73534
_cell_angle_beta   75.82278
_cell_angle_gamma  75.82278
_cell_volume       313.00960
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.81078 0.18922 0.18922 1.00000
  Ca3 Ca 0.18922 0.81078 0.81078 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.78217 0.21783 1.00000
  In3 In 1.00000 0.21783 0.78217 1.00000
  Ga1 Ga 0.65989 0.07130 0.60892 1.00000
  Ga2 Ga 0.34011 0.92870 0.39108 1.00000
  Ga3 Ga 0.65989 0.60892 0.07130 1.00000
  Ga4 Ga 0.34011 0.39108 0.92870 1.00000
  Ga5 Ga 0.83615 0.78602 0.54169 1.00000
  Ga6 Ga 0.16385 0.21398 0.45831 1.00000
  Ga7 Ga 0.83615 0.54169 0.78602 1.00000
  Ga8 Ga 0.16385 0.45831 0.21398 1.00000
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