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La2CeO6

Alexandria ALEX

Alex-ID: agm097408752 · 空间群: Cm (#8)

基础信息

化学式
La2CeO6
Alex-ID
agm097408752
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
141.03
ų
晶胞参数 a
3.9417
Å
晶胞参数 b
4.0250
Å
晶胞参数 c
9.3002
Å
α 角
101.86
°
β 角
102.15
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La2CeO6
La
2.00 · 22.2%
Ce
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
-3.5065
eV/atom
校正后总能量
-77.0968
eV
原始总能量
-72.8831
eV

电子结构

间接带隙
1.6634
eV
直接带隙
1.7044
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1691_spg12

分解产物

CeO2 LaO2

计算时间

2025-04-07 05:12:49

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: agm097408752).

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 agm097408752
data_agm097408752
_cell_length_a     3.94174
_cell_length_b     4.02501
_cell_length_c     9.30022
_cell_angle_alpha  101.85832
_cell_angle_beta   102.14755
_cell_angle_gamma  90.00214
_cell_volume       141.02595
_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
  La1 La 0.20743 0.11533 0.05506 1.00000
  La2 La 0.91362 0.84339 0.46376 1.00000
  Ce1 Ce 0.56113 0.48177 0.76038 1.00000
  O1 O 0.13916 0.55639 0.91782 1.00000
  O2 O 0.47668 0.90205 0.59034 1.00000
  O3 O 0.62800 0.05259 0.89516 1.00000
  O4 O 0.77769 0.88018 0.19692 1.00000
  O5 O 0.98807 0.41151 0.61293 1.00000
  O6 O 0.80822 0.25679 0.25763 1.00000
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