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Zn2Ag3SnO6

Alexandria ALEX

Alex-ID: agm020651725 · 空间群: C2/m (#12)

基础信息

化学式
Zn2Ag3SnO6
Alex-ID
agm020651725
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
164.05
ų
晶胞参数 a
5.4946
Å
晶胞参数 b
5.4946
Å
晶胞参数 c
6.5453
Å
α 角
81.88
°
β 角
81.88
°
γ 角
120.06
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2Ag3SnO6
Zn
2.00 · 16.7%
Ag
3.00 · 25.0%
Sn
1.00 · 8.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0209
eV/atom
形成能
-1.2517
eV/atom
校正后总能量
-59.8832
eV
原始总能量
-55.6694
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
7.4572
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Ag2O AgO SnO2 ZnO

计算时间

2024-10-01 14:17:36.502027

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: agm020651725).

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 agm020651725
data_agm020651725
_cell_length_a     5.49464
_cell_length_b     5.49464
_cell_length_c     6.54534
_cell_angle_alpha  81.87966
_cell_angle_beta   81.87966
_cell_angle_gamma  120.06171
_cell_volume       164.04965
_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
  Zn1 Zn 0.33331 0.66669 0.50000 1.00000
  Zn2 Zn 0.66669 0.33331 0.50000 1.00000
  Ag1 Ag 0.16178 0.83822 0.00000 1.00000
  Ag2 Ag 0.83822 0.16178 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.05683 0.72785 0.33008 1.00000
  O2 O 0.61385 0.61385 0.67027 1.00000
  O3 O 0.94317 0.27215 0.66992 1.00000
  O4 O 0.72785 0.05683 0.33008 1.00000
  O5 O 0.38615 0.38615 0.32973 1.00000
  O6 O 0.27215 0.94317 0.66992 1.00000
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