Y3AgO5

Alexandria ALEX

Alex-ID: agm005289758 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

Y3AgO5

Alex-ID

agm005289758

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

431.21

Å³

晶胞参数 a

10.2314

晶胞参数 b

10.2314

晶胞参数 c

10.2314

α 角

41.85

β 角

41.85

γ 角

41.85

组成

元素组成（原子分数）

组成信息

化学式

Y3AgO5

9.00 · 33.3%

3.00 · 11.1%

15.00 · 55.6%

能量与稳定性

凸包上方能量

0.3522

eV/atom

形成能

-3.0159

eV/atom

校正后总能量

-222.5238

原始总能量

-211.9895

电子结构

间接带隙

1.3151

直接带隙

1.3151

费米能级态密度

-0.0026

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C5_174_spg160

分解产物

YAgO2 Y2O3

计算时间

2023-05-11 02:37:38.061355

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: agm005289758).

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 agm005289758
data_agm005289758
_cell_length_a     10.23136
_cell_length_b     10.23136
_cell_length_c     10.23136
_cell_angle_alpha  41.85460
_cell_angle_beta   41.85460
_cell_angle_gamma  41.85460
_cell_volume       431.20543
_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 0.98595 0.49900 0.49900 1.00000
  Y2 Y 0.49900 0.49900 0.98595 1.00000
  Y3 Y 0.49900 0.98595 0.49900 1.00000
  Y4 Y 0.25116 0.70750 0.70750 1.00000
  Y5 Y 0.70750 0.70750 0.25116 1.00000
  Y6 Y 0.70750 0.25116 0.70750 1.00000
  Y7 Y 0.74686 0.29228 0.29228 1.00000
  Y8 Y 0.29228 0.29228 0.74686 1.00000
  Y9 Y 0.29228 0.74686 0.29228 1.00000
  Ag1 Ag 0.98260 0.98260 0.98260 1.00000
  Ag2 Ag 0.77319 0.77319 0.77319 1.00000
  Ag3 Ag 0.19931 0.19931 0.19931 1.00000
  O1 O 0.90019 0.90019 0.90019 1.00000
  O2 O 0.69724 0.69724 0.69724 1.00000
  O3 O 0.11813 0.11813 0.11813 1.00000
  O4 O 0.61404 0.61404 0.61404 1.00000
  O5 O 0.51543 0.51543 0.51543 1.00000
  O6 O 0.40773 0.40773 0.40773 1.00000
  O7 O 0.68477 0.18428 0.18428 1.00000
  O8 O 0.18428 0.18428 0.68477 1.00000
  O9 O 0.18428 0.68477 0.18428 1.00000
  O10 O 0.12650 0.64745 0.64745 1.00000
  O11 O 0.64745 0.64745 0.12650 1.00000
  O12 O 0.64745 0.12650 0.64745 1.00000
  O13 O 0.95337 0.39525 0.39525 1.00000
  O14 O 0.39525 0.39525 0.95337 1.00000
  O15 O 0.39525 0.95337 0.39525 1.00000

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