导航

HEAS Data Platform · 材料科学计算数据库

KY2AgO4

Alexandria ALEX

Alex-ID: agm004775232 · 空间群: Cmcm (#63)

基础信息

化学式
KY2AgO4
Alex-ID
agm004775232
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
265.17
ų
晶胞参数 a
3.5696
Å
晶胞参数 b
6.2743
Å
晶胞参数 c
12.3498
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.53
°

组成

元素组成(原子分数)
组成信息
化学式
KY2AgO4
K
2.00 · 12.5%
Y
4.00 · 25.0%
Ag
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2054
eV/atom
形成能
-2.6660
eV/atom
校正后总能量
-116.0801
eV
原始总能量
-110.4618
eV

电子结构

间接带隙
2.1364
eV
直接带隙
2.5713
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_456_spg63

分解产物

KAgO Y2O3

计算时间

2022-07-18 21:29:30.619865

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: agm004775232).

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 agm004775232
data_agm004775232
_cell_length_a     3.56964
_cell_length_b     6.27430
_cell_length_c     12.34979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.52688
_cell_volume       265.17047
_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
  K1 K 0.06472 0.12944 0.75000 1.00000
  K2 K 0.93528 0.87056 0.25000 1.00000
  Y1 Y 0.36755 0.73510 0.56256 1.00000
  Y2 Y 0.63245 0.26490 0.06256 1.00000
  Y3 Y 0.63245 0.26490 0.43744 1.00000
  Y4 Y 0.36755 0.73510 0.93744 1.00000
  Ag1 Ag 0.77063 0.54127 0.75000 1.00000
  Ag2 Ag 0.22937 0.45873 0.25000 1.00000
  O1 O 0.24746 0.49491 0.08110 1.00000
  O2 O 0.75254 0.50509 0.58110 1.00000
  O3 O 0.75254 0.50509 0.91890 1.00000
  O4 O 0.24746 0.49491 0.41890 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.41359 0.82717 0.75000 1.00000
  O8 O 0.58641 0.17283 0.25000 1.00000
获取直接链接