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Ca3Ga8Ru3

Alexandria ALEX

Alex-ID: agm005679995 · 空间群: Immm (#71)

基础信息

化学式
Ca3Ga8Ru3
Alex-ID
agm005679995
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
264.96
ų
晶胞参数 a
4.2973
Å
晶胞参数 b
8.2704
Å
晶胞参数 c
8.2704
Å
α 角
72.16
°
β 角
74.94
°
γ 角
74.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Ga8Ru3
Ca
3.00 · 21.4%
Ga
8.00 · 57.1%
Ru
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0804
eV/atom
形成能
-0.3732
eV/atom
校正后总能量
-63.2932
eV
原始总能量
-63.2932
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0167
eV
费米能级态密度
7.7832
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

CaGa2 Ca2Ga3Ru Ga2Ru

计算时间

2023-06-29 09:32:10.034294

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: agm005679995).

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 agm005679995
data_agm005679995
_cell_length_a     4.29734
_cell_length_b     8.27042
_cell_length_c     8.27042
_cell_angle_alpha  72.16317
_cell_angle_beta   74.94170
_cell_angle_gamma  74.94170
_cell_volume       264.95690
_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 0.81831 0.18169 0.18169 1.00000
  Ca3 Ca 0.18169 0.81831 0.81831 1.00000
  Ga1 Ga 0.61801 0.09177 0.67221 1.00000
  Ga2 Ga 0.38199 0.90823 0.32779 1.00000
  Ga3 Ga 0.61801 0.67221 0.09177 1.00000
  Ga4 Ga 0.38199 0.32779 0.90823 1.00000
  Ga5 Ga 0.83598 0.80407 0.52398 1.00000
  Ga6 Ga 0.16402 0.19593 0.47602 1.00000
  Ga7 Ga 0.83598 0.52398 0.80407 1.00000
  Ga8 Ga 0.16402 0.47602 0.19593 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 1.00000 0.78282 0.21718 1.00000
  Ru3 Ru 0.00000 0.21718 0.78282 1.00000
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