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CaLa2GeO6

Alexandria ALEX

Alex-ID: agm002174576 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
CaLa2GeO6
Alex-ID
agm002174576
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
135.23
ų
晶胞参数 a
5.6801
Å
晶胞参数 b
5.6804
Å
晶胞参数 c
5.6799
Å
α 角
61.95
°
β 角
61.95
°
γ 角
61.94
°

组成

元素组成（原子分数）
组成信息
化学式
CaLa2GeO6
Ge
1.00 · 10.0%
Ca
1.00 · 10.0%
O
6.00 · 60.0%
La
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0938
eV/atom
形成能
-3.2713
eV/atom
校正后总能量
-78.9363
eV
原始总能量
-74.7226
eV

电子结构

间接带隙
4.1885
eV
直接带隙
4.3366
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_468_spg2

分解产物

La4GeO8 Ca2GeO4

计算时间

2023-03-26 13:28:43.255802

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: agm002174576).

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 agm002174576
data_agm002174576
_cell_length_a     5.68012
_cell_length_b     5.68043
_cell_length_c     5.67993
_cell_angle_alpha  61.94637
_cell_angle_beta   61.94736
_cell_angle_gamma  61.94254
_cell_volume       135.22970
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  O1 O 0.32164 0.78917 0.13425 1.00000
  O2 O 0.78907 0.13429 0.32160 1.00000
  O3 O 0.13422 0.32168 0.78901 1.00000
  O4 O 0.67836 0.21083 0.86575 1.00000
  O5 O 0.86578 0.67832 0.21099 1.00000
  O6 O 0.21093 0.86571 0.67840 1.00000
  La1 La 0.76012 0.76015 0.76011 1.00000
  La2 La 0.23988 0.23985 0.23989 1.00000
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