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AgMoO4

Alexandria ALEX

Alex-ID: agm005249151 · 空间群: I4_1/a (#88)

Alexandria Database API

基础信息

化学式
AgMoO4
Alex-ID
agm005249151
元素数
3
位点数
12
空间群
I4_1/a (#88)
晶系
tetragonal
体积
158.37
ų
晶胞参数 a
6.8099
Å
晶胞参数 b
6.8099
Å
晶胞参数 c
6.8099
Å
α 角
134.46
°
β 角
134.46
°
γ 角
66.37
°

组成

元素组成（原子分数）
组成信息
化学式
AgMoO4
Ag
2.00 · 16.7%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1212
eV/atom
形成能
-1.3686
eV/atom
校正后总能量
-83.4536
eV
原始总能量
-70.7733
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
9.1852
总磁矩
1.9669
μB

其他信息

原型 ID

ABC4_7_spg141

分解产物

Ag2MoO6 Ag2Mo2O7 MoO3

计算时间

2023-05-05 07:25:15.369500

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: agm005249151).

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 agm005249151
data_agm005249151
_cell_length_a     6.80993
_cell_length_b     6.80993
_cell_length_c     6.80993
_cell_angle_alpha  134.45842
_cell_angle_beta   134.45842
_cell_angle_gamma  66.37287
_cell_volume       158.37345
_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
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.75000 0.25000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.07755 0.17894 0.58060 1.00000
  O2 O 0.59833 0.49695 0.41940 1.00000
  O3 O 0.82106 0.40167 0.89862 1.00000
  O4 O 0.50305 0.92245 0.10138 1.00000
  O5 O 0.24695 0.32755 0.39862 1.00000
  O6 O 0.92894 0.84833 0.60138 1.00000
  O7 O 0.67245 0.07106 0.91940 1.00000
  O8 O 0.15167 0.75305 0.08060 1.00000
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