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Na8H3F4

Alexandria ALEX

Alex-ID: agm005698952 · 空间群: C2/m (#12)

基础信息

化学式
Na8H3F4
Alex-ID
agm005698952
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
220.56
ų
晶胞参数 a
6.7795
Å
晶胞参数 b
6.7761
Å
晶胞参数 c
6.7761
Å
α 角
90.03
°
β 角
119.92
°
γ 角
119.92
°

组成

元素组成(原子分数)
组成信息
化学式
Na8H3F4
Na
8.00 · 53.3%
H
3.00 · 20.0%
F
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0620
eV/atom
形成能
-1.6187
eV/atom
校正后总能量
-50.2345
eV
原始总能量
-50.2345
eV

电子结构

间接带隙
0.0000
eV
直接带隙
1.0358
eV
费米能级态密度
0.7335
总磁矩
0.9624
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

NaH Na NaF

计算时间

2023-06-29 18:00:37.881295

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: agm005698952).

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 agm005698952
data_agm005698952
_cell_length_a     6.77952
_cell_length_b     6.77609
_cell_length_c     6.77609
_cell_angle_alpha  90.03116
_cell_angle_beta   119.92370
_cell_angle_gamma  119.92371
_cell_volume       220.55856
_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 0.48875 0.24235 0.24235 1.00000
  Na2 Na 0.00000 0.75475 0.24525 1.00000
  Na3 Na 0.99605 0.24403 0.24403 1.00000
  Na4 Na 0.50000 0.75112 0.24888 1.00000
  Na5 Na 0.50000 0.24888 0.75112 1.00000
  Na6 Na 0.00395 0.75597 0.75597 1.00000
  Na7 Na 1.00000 0.24525 0.75475 1.00000
  Na8 Na 0.51125 0.75765 0.75765 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  F1 F 0.50000 0.00000 0.00000 1.00000
  F2 F 0.00000 0.50000 0.00000 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.00000 0.00000 0.50000 1.00000
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