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NaCeO2F

Alexandria ALEX

Alex-ID: agm005014645 · 空间群: Cmcm (#63)

基础信息

化学式
NaCeO2F
Alex-ID
agm005014645
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
138.41
ų
晶胞参数 a
3.3571
Å
晶胞参数 b
6.0931
Å
晶胞参数 c
7.0389
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.99
°

组成

元素组成(原子分数)
组成信息
化学式
NaCeO2F
Na
2.00 · 20.0%
Ce
2.00 · 20.0%
O
4.00 · 40.0%
F
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2469
eV/atom
形成能
-3.2927
eV/atom
校正后总能量
-70.1065
eV
原始总能量
-67.2974
eV

电子结构

间接带隙
0.9548
eV
直接带隙
1.0752
eV
费米能级态密度
-0.0556
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1847_spg63

分解产物

CeO2 NaF

计算时间

2022-07-04 20:50:26.579373

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: agm005014645).

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 agm005014645
data_agm005014645
_cell_length_a     3.35705
_cell_length_b     6.09310
_cell_length_c     7.03887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.99060
_cell_volume       138.40819
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.24352 0.48704 0.75000 1.00000
  Ce2 Ce 0.75648 0.51296 0.25000 1.00000
  O1 O 0.66338 0.32676 0.56507 1.00000
  O2 O 0.33662 0.67324 0.43493 1.00000
  O3 O 0.33662 0.67324 0.06507 1.00000
  O4 O 0.66338 0.32676 0.93493 1.00000
  F1 F 0.89327 0.78654 0.75000 1.00000
  F2 F 0.10673 0.21346 0.25000 1.00000
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