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Tl(Ag2O)2

Alexandria ALEX

Alex-ID: agm096232444 · 空间群: P1 (#1)

基础信息

化学式
Tl(Ag2O)2
Alex-ID
agm096232444
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
145.05
ų
晶胞参数 a
3.3746
Å
晶胞参数 b
5.3779
Å
晶胞参数 c
8.3723
Å
α 角
103.00
°
β 角
98.50
°
γ 角
80.52
°

组成

元素组成(原子分数)
组成信息
化学式
Tl(Ag2O)2
Tl
1.00 · 14.3%
Ag
4.00 · 57.1%
O
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2000
eV/atom
形成能
-0.2672
eV/atom
校正后总能量
-25.5582
eV
原始总能量
-24.1536
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
1.0701
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_6188_spg160

分解产物

TlAgO2 Ag

计算时间

2025-04-11 10:36:13

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: agm096232444).

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 agm096232444
data_agm096232444
_cell_length_a     3.37458
_cell_length_b     5.37791
_cell_length_c     8.37234
_cell_angle_alpha  102.99891
_cell_angle_beta   98.50450
_cell_angle_gamma  80.52063
_cell_volume       145.05298
_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
  Tl1 Tl 0.67155 0.03367 0.06960 1.00000
  Ag1 Ag 0.30121 0.62551 0.67824 1.00000
  Ag2 Ag 0.22475 0.93737 0.37101 1.00000
  Ag3 Ag 0.83532 0.13513 0.67842 1.00000
  Ag4 Ag 0.84044 0.51509 0.34593 1.00000
  O1 O 0.13109 0.94354 0.87056 1.00000
  O2 O 0.49565 0.30971 0.48625 1.00000
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