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Nd(Ag4O3)2

Alexandria ALEX

Alex-ID: agm072123178 · 空间群: P-1 (#2)

基础信息

化学式
Nd(Ag4O3)2
Alex-ID
agm072123178
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
261.44
ų
晶胞参数 a
6.4537
Å
晶胞参数 b
6.6151
Å
晶胞参数 c
7.5721
Å
α 角
79.15
°
β 角
71.57
°
γ 角
113.78
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(Ag4O3)2
Nd
1.00 · 6.7%
Ag
8.00 · 53.3%
O
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.0798
eV/atom
形成能
-0.8297
eV/atom
校正后总能量
-69.7764
eV
原始总能量
-65.5627
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
10.4620
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

Nd4Ag2O9 Ag2O

计算时间

2024-10-07 01:59:16.121819

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: agm072123178).

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 agm072123178
data_agm072123178
_cell_length_a     6.45370
_cell_length_b     6.61511
_cell_length_c     7.57208
_cell_angle_alpha  79.14791
_cell_angle_beta   71.57339
_cell_angle_gamma  113.77893
_cell_volume       261.44140
_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
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.61059 0.80442 0.50683 1.00000
  Ag2 Ag 0.38941 0.19558 0.49317 1.00000
  Ag3 Ag 0.13721 0.06834 0.22596 1.00000
  Ag4 Ag 0.66783 0.61404 0.17695 1.00000
  Ag5 Ag 0.67771 0.08369 0.10244 1.00000
  Ag6 Ag 0.86279 0.93166 0.77404 1.00000
  Ag7 Ag 0.33217 0.38596 0.82305 1.00000
  Ag8 Ag 0.32229 0.91631 0.89756 1.00000
  O1 O 0.37403 0.86754 0.38673 1.00000
  O2 O 0.26135 0.37102 0.30538 1.00000
  O3 O 0.02331 0.72906 0.18838 1.00000
  O4 O 0.62597 0.13246 0.61327 1.00000
  O5 O 0.73865 0.62898 0.69462 1.00000
  O6 O 0.97669 0.27094 0.81162 1.00000
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