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NiAg2(PdO3)2

Alexandria ALEX

Alex-ID: agm032196399 · 空间群: C2/m (#12)

基础信息

化学式
NiAg2(PdO3)2
Alex-ID
agm032196399
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
154.66
ų
晶胞参数 a
5.3413
Å
晶胞参数 b
5.3413
Å
晶胞参数 c
6.5908
Å
α 角
81.01
°
β 角
98.99
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
NiAg2(PdO3)2
Ni
1.00 · 9.1%
Ag
2.00 · 18.2%
Pd
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7484
eV/atom
校正后总能量
-59.8532
eV
原始总能量
-53.4754
eV

电子结构

间接带隙
0.6649
eV
直接带隙
1.0480
eV
费米能级态密度
-0.0592
总磁矩
1.9887
μB

其他信息

原型 ID

AB2C2D6_0_spg12

分解产物

NiAg2(PdO3)2

计算时间

2024-12-04 05:39:18

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: agm032196399).

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 agm032196399
data_agm032196399
_cell_length_a     5.34132
_cell_length_b     5.34132
_cell_length_c     6.59076
_cell_angle_alpha  81.00946
_cell_angle_beta   98.99054
_cell_angle_gamma  59.98594
_cell_volume       154.65745
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.17229 0.17229 0.50000 1.00000
  Ag2 Ag 0.82771 0.82771 0.50000 1.00000
  Pd1 Pd 0.66402 0.66402 0.00000 1.00000
  Pd2 Pd 0.33598 0.33598 0.00000 1.00000
  O1 O 0.59431 0.40569 0.83620 1.00000
  O2 O 0.27454 0.06204 0.83535 1.00000
  O3 O 0.40569 0.59431 0.16380 1.00000
  O4 O 0.93796 0.72546 0.83535 1.00000
  O5 O 0.72546 0.93796 0.16465 1.00000
  O6 O 0.06204 0.27454 0.16465 1.00000
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