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NaLu2F7

Alexandria ALEX

Alex-ID: agm002149151 · 空间群: R-3m (#166)

基础信息

化学式
NaLu2F7
Alex-ID
agm002149151
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
136.83
ų
晶胞参数 a
3.8688
Å
晶胞参数 b
3.8688
Å
晶胞参数 c
10.7892
Å
α 角
79.68
°
β 角
79.68
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaLu2F7
Na
1.00 · 10.0%
Lu
2.00 · 20.0%
F
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.0347
eV/atom
形成能
-4.1903
eV/atom
校正后总能量
-62.2078
eV
原始总能量
-62.2078
eV

电子结构

间接带隙
7.0398
eV
直接带隙
7.1446
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_0_spg166

分解产物

NaLuF4 LuF3

计算时间

2018-06-06 00:20:26

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: agm002149151).

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 agm002149151
data_agm002149151
_cell_length_a     3.86875
_cell_length_b     3.86879
_cell_length_c     10.78923
_cell_angle_alpha  79.68277
_cell_angle_beta   79.68212
_cell_angle_gamma  59.99867
_cell_volume       136.82618
_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 0.30969 0.35684 0.65954 1.00000
  Lu1 Lu 0.87745 0.92447 0.95683 1.00000
  Lu2 Lu 0.74201 0.78939 0.36211 1.00000
  F1 F 0.52984 0.57688 0.99966 1.00000
  F2 F 0.39296 0.44033 0.40944 1.00000
  F3 F 0.80972 0.85692 0.15946 1.00000
  F4 F 0.08965 0.13702 0.31926 1.00000
  F5 F 0.94331 0.99041 0.75875 1.00000
  F6 F 0.67616 0.72347 0.56018 1.00000
  F7 F 0.22655 0.27359 0.90945 1.00000
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