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NiAg2AsO4

Alexandria ALEX

Alex-ID: agm004764005 · 空间群: P1 (#1)

基础信息

化学式
NiAg2AsO4
Alex-ID
agm004764005
元素数
4
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
112.48
ų
晶胞参数 a
5.9129
Å
晶胞参数 b
5.1868
Å
晶胞参数 c
5.3366
Å
α 角
120.46
°
β 角
122.57
°
γ 角
87.86
°

组成

元素组成(原子分数)
组成信息
化学式
NiAg2AsO4
Ni
1.00 · 12.5%
Ag
2.00 · 25.0%
As
1.00 · 12.5%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2054
eV/atom
形成能
-0.8714
eV/atom
校正后总能量
-42.9401
eV
原始总能量
-37.9669
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0791
eV
费米能级态密度
1.5807
总磁矩
1.5971
μB

其他信息

原型 ID

ABC2D4_415_spg82

分解产物

Ag3AsO4 Ni3(AsO4)2 Ag

计算时间

2023-01-28 04:18:19.490607

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: agm004764005).

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 agm004764005
data_agm004764005
_cell_length_a     5.91292
_cell_length_b     5.18685
_cell_length_c     5.33660
_cell_angle_alpha  120.45789
_cell_angle_beta   122.56924
_cell_angle_gamma  87.85699
_cell_volume       112.47731
_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 0.03844 0.51671 0.08032 1.00000
  Ag1 Ag 0.42562 0.93495 0.88635 1.00000
  Ag2 Ag 0.28927 0.26696 0.48935 1.00000
  As1 As 0.73257 0.73487 0.47274 1.00000
  O1 O 0.76597 0.67067 0.77798 1.00000
  O2 O 0.75864 0.41897 0.15229 1.00000
  O3 O 0.39334 0.76323 0.22850 1.00000
  O4 O 0.98320 0.08070 0.68657 1.00000
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