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NaCa2F

Alexandria ALEX

Alex-ID: agm002827872 · 空间群: I-42d (#122)

基础信息

化学式
NaCa2F
Alex-ID
agm002827872
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
257.56
ų
晶胞参数 a
7.3531
Å
晶胞参数 b
7.3531
Å
晶胞参数 c
7.0517
Å
α 角
58.58
°
β 角
58.58
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaCa2F
Na
2.00 · 25.0%
Ca
4.00 · 50.0%
F
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2031
eV/atom
形成能
-1.3885
eV/atom
校正后总能量
-24.5952
eV
原始总能量
-24.5952
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1002
eV
费米能级态密度
4.1443
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_33_spg122

分解产物

Na CaF2 Ca

计算时间

2016-10-31 23:26:21

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: agm002827872).

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 agm002827872
data_agm002827872
_cell_length_a     7.35312
_cell_length_b     7.35312
_cell_length_c     7.05170
_cell_angle_alpha  58.57565
_cell_angle_beta   58.57565
_cell_angle_gamma  90.00000
_cell_volume       257.56254
_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 0.00000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.48153 0.12500 0.25000 1.00000
  Ca2 Ca 0.26847 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.51847 0.75000 1.00000
  Ca4 Ca 0.87500 0.73153 0.75000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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