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CaGa2Ge

Alexandria ALEX

Alex-ID: agm005692947 · 空间群: Pnma (#62)

基础信息

化学式
CaGa2Ge
Alex-ID
agm005692947
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
349.69
ų
晶胞参数 a
4.3460
Å
晶胞参数 b
7.2887
Å
晶胞参数 c
11.0393
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaGa2Ge
Ca
4.00 · 25.0%
Ga
8.00 · 50.0%
Ge
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0681
eV/atom
形成能
-0.3472
eV/atom
校正后总能量
-56.2681
eV
原始总能量
-56.2681
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0773
eV
费米能级态密度
4.5991
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1769_spg62

分解产物

CaGaGe CaGa4 Ge

计算时间

2023-07-11 20:54:15.383193

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: agm005692947).

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 agm005692947
data_agm005692947
_cell_length_a     4.34598
_cell_length_b     7.28871
_cell_length_c     11.03931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.68833
_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 0.75000 0.36369 0.36128 1.00000
  Ca2 Ca 0.25000 0.63631 0.63872 1.00000
  Ca3 Ca 0.75000 0.86369 0.13872 1.00000
  Ca4 Ca 0.25000 0.13631 0.86128 1.00000
  Ga1 Ga 0.25000 0.03481 0.35216 1.00000
  Ga2 Ga 0.75000 0.96519 0.64784 1.00000
  Ga3 Ga 0.25000 0.53481 0.14784 1.00000
  Ga4 Ga 0.75000 0.46519 0.85216 1.00000
  Ga5 Ga 0.25000 0.16357 0.14007 1.00000
  Ga6 Ga 0.75000 0.83643 0.85993 1.00000
  Ga7 Ga 0.25000 0.66357 0.35993 1.00000
  Ga8 Ga 0.75000 0.33643 0.64007 1.00000
  Ge1 Ge 0.75000 0.33666 0.07182 1.00000
  Ge2 Ge 0.25000 0.66334 0.92818 1.00000
  Ge3 Ge 0.75000 0.83666 0.42818 1.00000
  Ge4 Ge 0.25000 0.16334 0.57182 1.00000
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