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NaIn2PbF6

Alexandria ALEX

Alex-ID: agm004972072 · 空间群: P1 (#1)

基础信息

化学式
NaIn2PbF6
Alex-ID
agm004972072
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
177.98
ų
晶胞参数 a
6.6875
Å
晶胞参数 b
6.0618
Å
晶胞参数 c
6.3049
Å
α 角
89.70
°
β 角
120.62
°
γ 角
120.55
°

组成

元素组成(原子分数)
组成信息
化学式
NaIn2PbF6
Na
1.00 · 10.0%
In
2.00 · 20.0%
Pb
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1464
eV/atom
形成能
-2.4279
eV/atom
校正后总能量
-43.3688
eV
原始总能量
-43.3688
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5177
eV
费米能级态密度
1.4996
总磁矩
0.9022
μB

其他信息

原型 ID

ABC2D6_596_spg1

分解产物

NaInPbF6 In

计算时间

2022-07-23 05:14:29.782736

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: agm004972072).

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 agm004972072
data_agm004972072
_cell_length_a     6.68755
_cell_length_b     6.06175
_cell_length_c     6.30486
_cell_angle_alpha  89.70469
_cell_angle_beta   120.61723
_cell_angle_gamma  120.54913
_cell_volume       177.97985
_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 0.01981 0.51842 0.50037 1.00000
  In1 In 0.58970 0.77524 0.36749 1.00000
  In2 In 0.55591 0.26872 0.80213 1.00000
  Pb1 Pb 0.07073 0.04886 0.05374 1.00000
  F1 F 0.53605 0.84108 0.68425 1.00000
  F2 F 0.51404 0.06394 0.18814 1.00000
  F3 F 0.80629 0.72164 0.20823 1.00000
  F4 F 0.01381 0.40735 0.14345 1.00000
  F5 F 0.86198 0.65951 0.69234 1.00000
  F6 F 0.99725 0.17290 0.66238 1.00000
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