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Cs5AgO

Alexandria ALEX

Alex-ID: agm005752605 · 空间群: C2/c (#15)

基础信息

化学式
Cs5AgO
Alex-ID
agm005752605
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
860.81
ų
晶胞参数 a
10.0600
Å
晶胞参数 b
9.0977
Å
晶胞参数 c
12.5959
Å
α 角
86.59
°
β 角
66.46
°
γ 角
56.43
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5AgO
Cs
10.00 · 71.4%
Ag
2.00 · 14.3%
O
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0504
eV/atom
形成能
-0.4988
eV/atom
校正后总能量
-31.1657
eV
原始总能量
-29.7612
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0357
eV
费米能级态密度
6.2562
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_429_spg15

分解产物

Cs7O Cs3O Ag

计算时间

2023-07-15 02:11:34.130719

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: agm005752605).

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 agm005752605
data_agm005752605
_cell_length_a     10.05998
_cell_length_b     9.09767
_cell_length_c     12.59594
_cell_angle_alpha  86.59182
_cell_angle_beta   66.46344
_cell_angle_gamma  56.43465
_cell_volume       860.80529
_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
  Cs1 Cs 0.07871 0.68289 0.11073 1.00000
  Cs2 Cs 0.73769 0.55991 0.52337 1.00000
  Cs3 Cs 0.62768 0.18289 0.61073 1.00000
  Cs4 Cs 0.80563 0.25000 0.25000 1.00000
  Cs5 Cs 0.32098 0.94009 0.97663 1.00000
  Cs6 Cs 0.67902 0.05991 0.02337 1.00000
  Cs7 Cs 0.19437 0.75000 0.75000 1.00000
  Cs8 Cs 0.37232 0.81711 0.38927 1.00000
  Cs9 Cs 0.26231 0.44009 0.47663 1.00000
  Cs10 Cs 0.92129 0.31711 0.88927 1.00000
  Ag1 Ag 0.18588 0.25000 0.25000 1.00000
  Ag2 Ag 0.81412 0.75000 0.75000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
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