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Na4BF8

Alexandria ALEX

Alex-ID: agm098009656 · 空间群: P1 (#1)

基础信息

化学式
Na4BF8
Alex-ID
agm098009656
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
186.03
ų
晶胞参数 a
3.7750
Å
晶胞参数 b
7.4543
Å
晶胞参数 c
7.3250
Å
α 角
70.94
°
β 角
72.72
°
γ 角
84.87
°

组成

元素组成(原子分数)
组成信息
化学式
Na4BF8
Na
4.00 · 30.8%
B
1.00 · 7.7%
F
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0892
eV/atom
形成能
-2.8164
eV/atom
校正后总能量
-59.9309
eV
原始总能量
-59.9309
eV

电子结构

间接带隙
0.7844
eV
直接带隙
0.7886
eV
费米能级态密度
-0.2289
总磁矩
1.0333
μB

其他信息

原型 ID

AB4C8_677_spg8

分解产物

NaF3 NaBF4 NaF

计算时间

2025-06-02 11:20:32

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: agm098009656).

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 agm098009656
data_agm098009656
_cell_length_a     3.77495
_cell_length_b     7.45430
_cell_length_c     7.32499
_cell_angle_alpha  70.94135
_cell_angle_beta   72.72237
_cell_angle_gamma  84.87053
_cell_volume       186.02625
_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 0.08394 0.74052 0.21218 1.00000
  Na2 Na 0.74377 0.35511 0.10214 1.00000
  Na3 Na 0.51727 0.48930 0.61360 1.00000
  Na4 Na 0.24966 0.98031 0.54974 1.00000
  B1 B 0.55656 0.07799 0.91502 1.00000
  F1 F 0.32070 0.23235 0.95114 1.00000
  F2 F 0.57961 0.55801 0.27889 1.00000
  F3 F 0.82496 0.80248 0.51391 1.00000
  F4 F 0.85312 0.15948 0.74454 1.00000
  F5 F 0.66402 0.98799 0.09226 1.00000
  F6 F 0.80683 0.13209 0.38212 1.00000
  F7 F 0.92383 0.54379 0.76588 1.00000
  F8 F 0.37573 0.94060 0.87857 1.00000
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