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GaCo2SbO6

Alexandria ALEX

Alex-ID: agm004950436 · 空间群: R3 (#146)

基础信息

化学式
GaCo2SbO6
Alex-ID
agm004950436
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
108.65
ų
晶胞参数 a
5.2212
Å
晶胞参数 b
5.2221
Å
晶胞参数 c
5.5014
Å
α 角
61.68
°
β 角
61.65
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
GaCo2SbO6
Ga
1.00 · 10.0%
Co
2.00 · 20.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0456
eV/atom
形成能
-1.7591
eV/atom
校正后总能量
-68.7396
eV
原始总能量
-60.7779
eV

电子结构

间接带隙
0.8839
eV
直接带隙
0.8839
eV
费米能级态密度
-0.0217
总磁矩
5.9257
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Co(SbO3)2 Ga2CoO4 Co7(SbO6)2

计算时间

2022-07-29 12:14:57.731055

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: agm004950436).

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 agm004950436
data_agm004950436
_cell_length_a     5.22124
_cell_length_b     5.22210
_cell_length_c     5.50141
_cell_angle_alpha  61.67523
_cell_angle_beta   61.65158
_cell_angle_gamma  59.99869
_cell_volume       108.65407
_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
  Ga1 Ga 0.81031 0.81022 0.56920 1.00000
  Co1 Co 0.52822 0.52827 0.41515 1.00000
  Co2 Co 0.02414 0.02409 0.92774 1.00000
  Sb1 Sb 0.31675 0.31674 0.04976 1.00000
  O1 O 0.60197 0.20390 0.25859 1.00000
  O2 O 0.20386 0.93553 0.25856 1.00000
  O3 O 0.93539 0.60211 0.25859 1.00000
  O4 O 0.43433 0.70361 0.75927 1.00000
  O5 O 0.70377 0.10281 0.75913 1.00000
  O6 O 0.10286 0.43430 0.75921 1.00000
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