BaZn(AgO2)4

Alexandria ALEX

Alex-ID: agm005265685 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式

BaZn(AgO2)4

Alex-ID

agm005265685

元素数

位点数

空间群

P-31m (#162)

晶系

trigonal

体积

206.61

Å³

晶胞参数 a

5.7729

晶胞参数 b

5.7729

晶胞参数 c

7.1589

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

BaZn(AgO2)4

1.00 · 7.1%

4.00 · 28.6%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.3773

eV/atom

形成能

-0.6947

eV/atom

校正后总能量

-63.9972

原始总能量

-58.3788

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.9176

总磁矩

0.0008

μB

其他信息

原型 ID

ABC4D8_40_spg162

分解产物

Ba(AgO2)2 ZnO BaO10 AgO

计算时间

2023-05-06 20:11:44.695413

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: agm005265685).

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 agm005265685
data_agm005265685
_cell_length_a     5.77286
_cell_length_b     5.77286
_cell_length_c     7.15892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       206.61465
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.33333 0.66667 0.70923 1.00000
  Ag2 Ag 0.66667 0.33333 0.70923 1.00000
  Ag3 Ag 0.33333 0.66667 0.29077 1.00000
  Ag4 Ag 0.66667 0.33333 0.29077 1.00000
  O1 O 0.27928 0.27928 0.67890 1.00000
  O2 O 0.72072 0.00000 0.67890 1.00000
  O3 O 0.00000 0.72072 0.67890 1.00000
  O4 O 0.72072 0.72072 0.32110 1.00000
  O5 O 0.00000 0.27928 0.32110 1.00000
  O6 O 0.27928 0.00000 0.32110 1.00000
  O7 O 0.33333 0.66667 0.00000 1.00000
  O8 O 0.66667 0.33333 0.00000 1.00000

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