导航

HEAS Data Platform · 材料科学计算数据库

NaLi2TiF8

Alexandria ALEX

Alex-ID: agm004898960 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
NaLi2TiF8
Alex-ID
agm004898960
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
147.48
ų
晶胞参数 a
4.7788
Å
晶胞参数 b
4.6649
Å
晶胞参数 c
6.6156
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.21
°

组成

元素组成（原子分数）
组成信息
化学式
NaLi2TiF8
Na
1.00 · 8.3%
Li
2.00 · 16.7%
Ti
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0355
eV/atom
形成能
-3.1784
eV/atom
校正后总能量
-62.5466
eV
原始总能量
-62.5466
eV

电子结构

间接带隙
1.2048
eV
直接带隙
1.2202
eV
费米能级态密度
-0.0066
总磁矩
1.0322
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

Na3LiTi2F12 NaF7 Li2TiF6 LiF

计算时间

2023-01-08 21:56:03.155179

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: agm004898960).

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 agm004898960
data_agm004898960
_cell_length_a     4.77884
_cell_length_b     4.66487
_cell_length_c     6.61556
_cell_angle_alpha  89.99725
_cell_angle_beta   89.99675
_cell_angle_gamma  90.20986
_cell_volume       147.47734
_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
  Li1 Li 0.50001 0.50000 0.77584 1.00000
  Li2 Li 0.49999 0.50000 0.22416 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  F1 F 0.18070 0.79192 0.20776 1.00000
  F2 F 0.70318 0.72779 0.99999 1.00000
  F3 F 0.81926 0.20804 0.20776 1.00000
  F4 F 0.81930 0.20808 0.79224 1.00000
  F5 F 0.29682 0.27221 0.00001 1.00000
  F6 F 0.18074 0.79196 0.79224 1.00000
  F7 F 0.61505 0.67436 0.49997 1.00000
  F8 F 0.38495 0.32564 0.50003 1.00000
获取直接链接