导航

HEAS Data Platform · 材料科学计算数据库

K3Zr4O9

Alexandria ALEX

Alex-ID: agm008317644 · 空间群: R-3m (#166)

基础信息

化学式
K3Zr4O9
Alex-ID
agm008317644
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
242.44
ų
晶胞参数 a
8.7956
Å
晶胞参数 b
8.7956
Å
晶胞参数 c
8.7956
Å
α 角
39.01
°
β 角
39.01
°
γ 角
39.01
°

组成

元素组成(原子分数)
组成信息
化学式
K3Zr4O9
K
3.00 · 18.8%
Zr
4.00 · 25.0%
O
9.00 · 56.3%

能量与稳定性

凸包上方能量
0.0209
eV/atom
形成能
-3.2018
eV/atom
校正后总能量
-133.3523
eV
原始总能量
-127.0317
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.6368
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C9_1_spg1

分解产物

K4Zr5O12 Zr5O2 K

计算时间

2024-05-05 04:31:49.037369

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: agm008317644).

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 agm008317644
data_agm008317644
_cell_length_a     8.79562
_cell_length_b     8.79562
_cell_length_c     8.79562
_cell_angle_alpha  39.00729
_cell_angle_beta   39.00729
_cell_angle_gamma  39.00729
_cell_volume       242.43593
_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 0.57713 0.57713 0.57713 1.00000
  K2 K 0.42287 0.42287 0.42287 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.15833 0.15833 0.15833 1.00000
  Zr2 Zr 0.71428 0.71428 0.71428 1.00000
  Zr3 Zr 0.84167 0.84167 0.84167 1.00000
  Zr4 Zr 0.28572 0.28572 0.28572 1.00000
  O1 O 0.06280 0.06289 0.54079 1.00000
  O2 O 0.06289 0.54079 0.06280 1.00000
  O3 O 0.54079 0.06280 0.06289 1.00000
  O4 O 0.93711 0.93720 0.45921 1.00000
  O5 O 0.93720 0.45921 0.93711 1.00000
  O6 O 0.45921 0.93711 0.93720 1.00000
  O7 O 0.50009 0.00000 0.49991 1.00000
  O8 O 0.49991 0.50009 0.00000 1.00000
  O9 O 0.00000 0.49991 0.50009 1.00000
获取直接链接