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Ce3O4F3

Alexandria ALEX

Alex-ID: agm005679946 · 空间群: I-43d (#220)

基础信息

化学式
Ce3O4F3
Alex-ID
agm005679946
元素数
3
位点数
20
空间群
I-43d (#220)
晶系
cubic
体积
285.31
ų
晶胞参数 a
7.1831
Å
晶胞参数 b
7.1831
Å
晶胞参数 c
7.1831
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3O4F3
Ce
6.00 · 30.0%
O
8.00 · 40.0%
F
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0696
eV/atom
形成能
-4.0215
eV/atom
校正后总能量
-164.2229
eV
原始总能量
-158.6046
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
25.0892
总磁矩
2.3530
μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

CeO2 CeF3

计算时间

2023-06-29 08:48:42.469023

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: agm005679946).

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 agm005679946
data_agm005679946
_cell_length_a     7.18314
_cell_length_b     7.18314
_cell_length_c     7.18314
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       285.31310
_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 0.12500 0.75000 0.37500 1.00000
  Ce2 Ce 0.37500 0.25000 0.12500 1.00000
  Ce3 Ce 0.62500 0.87500 0.25000 1.00000
  Ce4 Ce 0.87500 0.62500 0.75000 1.00000
  Ce5 Ce 0.25000 0.37500 0.62500 1.00000
  Ce6 Ce 0.75000 0.12500 0.87500 1.00000
  O1 O 1.00000 1.00000 0.36391 1.00000
  O2 O 0.50000 0.36391 0.50000 1.00000
  O3 O 0.63609 0.13609 0.13609 1.00000
  O4 O 1.00000 1.00000 0.86391 1.00000
  O5 O 0.86391 0.50000 1.00000 1.00000
  O6 O 0.50000 0.86391 0.50000 1.00000
  O7 O 0.36391 0.50000 1.00000 1.00000
  O8 O 0.13609 0.63609 0.63609 1.00000
  F1 F 0.62500 0.75000 0.87500 1.00000
  F2 F 0.87500 0.25000 0.62500 1.00000
  F3 F 0.12500 0.37500 0.25000 1.00000
  F4 F 0.37500 0.12500 0.75000 1.00000
  F5 F 0.25000 0.87500 0.12500 1.00000
  F6 F 0.75000 0.62500 0.37500 1.00000
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