导航

HEAS Data Platform · 材料科学计算数据库

K2YO3

Alexandria ALEX

Alex-ID: agm002228575 · 空间群: Cmcm (#63)

基础信息

化学式
K2YO3
Alex-ID
agm002228575
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
242.11
ų
晶胞参数 a
6.2256
Å
晶胞参数 b
6.5623
Å
晶胞参数 c
6.5623
Å
α 角
115.44
°
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
K2YO3
Y
2.00 · 16.7%
K
4.00 · 33.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2001
eV/atom
形成能
-2.3176
eV/atom
校正后总能量
-74.8956
eV
原始总能量
-70.6819
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
10.3788
总磁矩
2.0597
μB

其他信息

原型 ID

AB2C3_11_spg36

分解产物

K5YO4 K5O6 KYO2

计算时间

2023-03-26 12:38:21.037399

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: agm002228575).

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 agm002228575
data_agm002228575
_cell_length_a     6.22555
_cell_length_b     6.56229
_cell_length_c     6.56229
_cell_angle_alpha  115.43571
_cell_angle_beta   90.00061
_cell_angle_gamma  90.00061
_cell_volume       242.10778
_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 0.74999 0.89739 0.89739 1.00000
  Y2 Y 0.25001 0.10261 0.10261 1.00000
  K1 K 0.25000 0.47837 0.83198 1.00000
  K2 K 0.25000 0.83198 0.47837 1.00000
  K3 K 0.75000 0.52163 0.16802 1.00000
  K4 K 0.75000 0.16802 0.52163 1.00000
  O1 O 0.74998 0.59076 0.59076 1.00000
  O2 O 0.25002 0.40924 0.40924 1.00000
  O3 O 0.50000 0.13134 0.86866 1.00000
  O4 O 1.00000 0.86866 0.13134 1.00000
  O5 O 0.00000 0.13134 0.86866 1.00000
  O6 O 0.50000 0.86866 0.13134 1.00000
获取直接链接