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CeZr2O6

Alexandria ALEX

Alex-ID: agm097599342 · 空间群: C2/m (#12)

基础信息

化学式
CeZr2O6
Alex-ID
agm097599342
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
113.37
ų
晶胞参数 a
3.6243
Å
晶胞参数 b
3.8815
Å
晶胞参数 c
8.2860
Å
α 角
94.55
°
β 角
102.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeZr2O6
Ce
1.00 · 11.1%
Zr
2.00 · 22.2%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0912
eV/atom
形成能
-3.7634
eV/atom
校正后总能量
-86.6502
eV
原始总能量
-82.4365
eV

电子结构

间接带隙
1.7176
eV
直接带隙
1.7622
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_891_spg12

分解产物

CeO2 ZrO2

计算时间

2025-04-07 04:56:43

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: agm097599342).

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 agm097599342
data_agm097599342
_cell_length_a     3.62435
_cell_length_b     3.88153
_cell_length_c     8.28603
_cell_angle_alpha  94.55048
_cell_angle_beta   102.63376
_cell_angle_gamma  89.99806
_cell_volume       113.36928
_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
  Ce1 Ce 0.50002 0.61113 0.25000 1.00000
  Zr1 Zr 0.83730 0.06306 0.92457 1.00000
  Zr2 Zr 0.16266 0.15915 0.57544 1.00000
  O1 O 0.90355 0.57137 0.05680 1.00000
  O2 O 0.57859 0.13196 0.40744 1.00000
  O3 O 0.09647 0.65085 0.44320 1.00000
  O4 O 0.73026 0.32554 0.71065 1.00000
  O5 O 0.42145 0.09028 0.09256 1.00000
  O6 O 0.26969 0.89667 0.78935 1.00000
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