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K2Zr3CdO8

Alexandria ALEX

Alex-ID: agm004670321 · 空间群: R3m (#160)

基础信息

化学式
K2Zr3CdO8
Alex-ID
agm004670321
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
247.86
ų
晶胞参数 a
6.6160
Å
晶胞参数 b
6.6160
Å
晶胞参数 c
7.5725
Å
α 角
64.10
°
β 角
64.10
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2Zr3CdO8
K
2.00 · 14.3%
Zr
3.00 · 21.4%
Cd
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0579
eV/atom
形成能
-2.9995
eV/atom
校正后总能量
-110.4306
eV
原始总能量
-104.8122
eV

电子结构

间接带隙
3.4958
eV
直接带隙
3.6196
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D8_190_spg160

分解产物

K4Zr5O12 ZrO2 CdO

计算时间

2022-06-22 19:21:00.164833

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: agm004670321).

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 agm004670321
data_agm004670321
_cell_length_a     6.61602
_cell_length_b     6.61602
_cell_length_c     7.57249
_cell_angle_alpha  64.09718
_cell_angle_beta   64.09718
_cell_angle_gamma  60.00000
_cell_volume       247.85788
_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 0.13487 0.13487 0.59538 1.00000
  K2 K 0.49271 0.49271 0.52186 1.00000
  Zr1 Zr 0.49397 0.99448 0.01759 1.00000
  Zr2 Zr 0.99448 0.49397 0.01759 1.00000
  Zr3 Zr 0.49397 0.49397 0.01759 1.00000
  Cd1 Cd 0.95737 0.95737 0.12790 1.00000
  O1 O 0.27119 0.27119 0.18644 1.00000
  O2 O 0.71347 0.71347 0.85958 1.00000
  O3 O 0.22413 0.22413 0.86269 1.00000
  O4 O 0.68905 0.22413 0.86269 1.00000
  O5 O 0.22413 0.68905 0.86269 1.00000
  O6 O 0.74816 0.30702 0.19666 1.00000
  O7 O 0.30702 0.74816 0.19666 1.00000
  O8 O 0.74816 0.74816 0.19666 1.00000
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