Y4Mg(AgO3)4

Alexandria ALEX

Alex-ID: agm005237079 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Y4Mg(AgO3)4

Alex-ID

agm005237079

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

293.33

Å³

晶胞参数 a

7.0772

晶胞参数 b

6.2271

晶胞参数 c

6.9855

α 角

72.33

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y4Mg(AgO3)4

4.00 · 19.0%

1.00 · 4.8%

4.00 · 19.0%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.1679

eV/atom

形成能

-2.2135

eV/atom

校正后总能量

-144.8334

原始总能量

-136.4059

电子结构

间接带隙

0.0535

直接带隙

0.2775

费米能级态密度

4.7407

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4D12_45_spg6

分解产物

YO2 MgO Y2O3 AgO

计算时间

2023-05-08 18:36:50.359260

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: agm005237079).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005237079
data_agm005237079
_cell_length_a     7.07724
_cell_length_b     6.22710
_cell_length_c     6.98553
_cell_angle_alpha  72.32733
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.32795
_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
  Y1 Y 0.50000 0.96164 0.11585 1.00000
  Y2 Y 0.00000 0.57113 0.45690 1.00000
  Y3 Y 0.50000 0.43407 0.54109 1.00000
  Y4 Y 0.00000 0.03236 0.85453 1.00000
  Mg1 Mg 0.00000 0.14744 0.27870 1.00000
  Ag1 Ag 0.70493 0.97169 0.53877 1.00000
  Ag2 Ag 0.74736 0.47977 0.00190 1.00000
  Ag3 Ag 0.25264 0.47977 0.00190 1.00000
  Ag4 Ag 0.29507 0.97169 0.53877 1.00000
  O1 O 0.80440 0.27650 0.61687 1.00000
  O2 O 0.71756 0.81858 0.91959 1.00000
  O3 O 0.19929 0.14043 0.08019 1.00000
  O4 O 0.30400 0.72071 0.37952 1.00000
  O5 O 0.69600 0.72071 0.37952 1.00000
  O6 O 0.80071 0.14043 0.08019 1.00000
  O7 O 0.28244 0.81858 0.91959 1.00000
  O8 O 0.19560 0.27650 0.61687 1.00000
  O9 O 0.00000 0.88422 0.56143 1.00000
  O10 O 0.50000 0.40146 0.87896 1.00000
  O11 O 0.00000 0.49533 0.16028 1.00000
  O12 O 0.50000 0.19744 0.34859 1.00000

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