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NaLiF3

Alexandria ALEX

Alex-ID: agm005778345 · 空间群: Cmcm (#63)

基础信息

化学式
NaLiF3
Alex-ID
agm005778345
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
125.81
ų
晶胞参数 a
4.0253
Å
晶胞参数 b
4.2418
Å
晶胞参数 c
7.6363
Å
α 角
90.00
°
β 角
105.23
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaLiF3
Na
2.00 · 20.0%
Li
2.00 · 20.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0708
eV/atom
形成能
-2.4894
eV/atom
校正后总能量
-39.8828
eV
原始总能量
-39.8828
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
5.6036
总磁矩
0.1260
μB

其他信息

原型 ID

ABC3_7317_spg4

分解产物

NaF3 LiF NaF

计算时间

2023-07-07 18:59:18.354026

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: agm005778345).

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 agm005778345
data_agm005778345
_cell_length_a     4.02525
_cell_length_b     4.24184
_cell_length_c     7.63634
_cell_angle_alpha  90.00000
_cell_angle_beta   105.23178
_cell_angle_gamma  90.00000
_cell_volume       125.80598
_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 0.66754 0.95012 0.33530 1.00000
  Na2 Na 0.33246 0.45012 0.66470 1.00000
  Li1 Li 0.06407 0.44930 0.12651 1.00000
  Li2 Li 0.93593 0.94930 0.87349 1.00000
  F1 F 0.07322 0.95017 0.64389 1.00000
  F2 F 0.93455 0.45025 0.87375 1.00000
  F3 F 0.42955 0.45016 0.35631 1.00000
  F4 F 0.57045 0.95016 0.64369 1.00000
  F5 F 0.06545 0.95025 0.12625 1.00000
  F6 F 0.92678 0.45017 0.35611 1.00000
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