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Na12O3F5

Alexandria ALEX

Alex-ID: agm001817754 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Na12O3F5
Alex-ID
agm001817754
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,297.44
ų
晶胞参数 a
11.9006
Å
晶胞参数 b
11.9006
Å
晶胞参数 c
11.9006
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
Na12O3F5
O
12.00 · 15.0%
F
20.00 · 25.0%
Na
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.1327
eV/atom
形成能
-1.9929
eV/atom
校正后总能量
-310.6562
eV
原始总能量
-302.2287
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
4.8999
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Na2O Na NaF

计算时间

2021-07-24 14:37:05.838148

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: agm001817754).

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 agm001817754
data_agm001817754
_cell_length_a     11.90061
_cell_length_b     11.90061
_cell_length_c     11.90061
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1297.43599
_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
  O1 O 0.75000 0.37500 0.12500 1.00000
  O2 O 0.87500 0.75000 0.12500 1.00000
  O3 O 0.37500 0.75000 0.62500 1.00000
  O4 O 0.25000 0.12500 0.37500 1.00000
  O5 O 0.87500 0.12500 0.25000 1.00000
  O6 O 0.37500 0.62500 0.25000 1.00000
  O7 O 0.62500 0.37500 0.75000 1.00000
  O8 O 0.12500 0.87500 0.75000 1.00000
  O9 O 0.75000 0.87500 0.62500 1.00000
  O10 O 0.62500 0.25000 0.37500 1.00000
  O11 O 0.12500 0.25000 0.87500 1.00000
  O12 O 0.25000 0.62500 0.87500 1.00000
  F1 F 0.12500 0.37500 0.25000 1.00000
  F2 F 0.00000 0.50000 0.00000 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.37500 0.25000 0.12500 1.00000
  F5 F 0.50000 0.00000 0.50000 1.00000
  F6 F 0.50000 0.50000 0.00000 1.00000
  F7 F 0.12500 0.75000 0.37500 1.00000
  F8 F 0.75000 0.12500 0.87500 1.00000
  F9 F 0.75000 0.62500 0.37500 1.00000
  F10 F 0.37500 0.12500 0.75000 1.00000
  F11 F 0.62500 0.87500 0.25000 1.00000
  F12 F 0.50000 0.50000 0.50000 1.00000
  F13 F 0.50000 0.00000 0.00000 1.00000
  F14 F 0.00000 0.00000 0.50000 1.00000
  F15 F 0.25000 0.37500 0.62500 1.00000
  F16 F 0.25000 0.87500 0.12500 1.00000
  F17 F 0.00000 0.50000 0.50000 1.00000
  F18 F 0.87500 0.25000 0.62500 1.00000
  F19 F 0.62500 0.75000 0.87500 1.00000
  F20 F 0.87500 0.62500 0.75000 1.00000
  Na1 Na 0.72403 0.13815 0.04907 1.00000
  Na2 Na 0.32504 0.54907 0.41092 1.00000
  Na3 Na 0.95093 0.36185 0.27597 1.00000
  Na4 Na 0.54907 0.22403 0.13815 1.00000
  Na5 Na 0.58588 0.72403 0.67496 1.00000
  Na6 Na 0.95093 0.58908 0.17496 1.00000
  Na7 Na 0.32504 0.77597 0.41412 1.00000
  Na8 Na 0.08908 0.91412 0.13815 1.00000
  Na9 Na 0.58908 0.95093 0.67496 1.00000
  Na10 Na 0.72403 0.58588 0.17496 1.00000
  Na11 Na 0.77597 0.45093 0.36185 1.00000
  Na12 Na 0.82504 0.91092 0.04907 1.00000
  Na13 Na 0.13815 0.72403 0.54907 1.00000
  Na14 Na 0.36185 0.41092 0.08588 1.00000
  Na15 Na 0.08588 0.91092 0.36185 1.00000
  Na16 Na 0.41412 0.13815 0.58908 1.00000
  Na17 Na 0.08588 0.17496 0.22403 1.00000
  Na18 Na 0.45093 0.67496 0.08908 1.00000
  Na19 Na 0.82504 0.91412 0.27597 1.00000
  Na20 Na 0.13815 0.41412 0.08908 1.00000
  Na21 Na 0.36185 0.95093 0.77597 1.00000
  Na22 Na 0.58908 0.63815 0.41412 1.00000
  Na23 Na 0.91092 0.82504 0.54907 1.00000
  Na24 Na 0.77597 0.32504 0.91412 1.00000
  Na25 Na 0.41092 0.36185 0.58588 1.00000
  Na26 Na 0.08908 0.17496 0.45093 1.00000
  Na27 Na 0.22403 0.67496 0.08588 1.00000
  Na28 Na 0.17496 0.08588 0.72403 1.00000
  Na29 Na 0.63815 0.04907 0.22403 1.00000
  Na30 Na 0.86185 0.58588 0.91092 1.00000
  Na31 Na 0.54907 0.32504 0.91092 1.00000
  Na32 Na 0.58588 0.86185 0.41092 1.00000
  Na33 Na 0.91412 0.82504 0.77597 1.00000
  Na34 Na 0.91412 0.08908 0.63815 1.00000
  Na35 Na 0.86185 0.27597 0.45093 1.00000
  Na36 Na 0.17496 0.08908 0.95093 1.00000
  Na37 Na 0.63815 0.58908 0.91412 1.00000
  Na38 Na 0.41092 0.04907 0.32504 1.00000
  Na39 Na 0.27597 0.41412 0.82504 1.00000
  Na40 Na 0.22403 0.54907 0.63815 1.00000
  Na41 Na 0.91092 0.08588 0.86185 1.00000
  Na42 Na 0.67496 0.22403 0.58588 1.00000
  Na43 Na 0.45093 0.77597 0.86185 1.00000
  Na44 Na 0.04907 0.41092 0.82504 1.00000
  Na45 Na 0.41412 0.27597 0.32504 1.00000
  Na46 Na 0.04907 0.63815 0.72403 1.00000
  Na47 Na 0.67496 0.45093 0.58908 1.00000
  Na48 Na 0.27597 0.86185 0.95093 1.00000
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