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Na2FeSnF6

Alexandria ALEX

Alex-ID: agm004956682 · 空间群: R3 (#146)

基础信息

化学式
Na2FeSnF6
Alex-ID
agm004956682
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
150.11
ų
晶胞参数 a
5.8493
Å
晶胞参数 b
5.8080
Å
晶胞参数 c
6.1385
Å
α 角
61.17
°
β 角
61.18
°
γ 角
60.07
°

组成

元素组成(原子分数)
组成信息
化学式
Na2FeSnF6
Na
2.00 · 20.0%
Fe
1.00 · 10.0%
Sn
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0459
eV/atom
形成能
-2.7586
eV/atom
校正后总能量
-51.2127
eV
原始总能量
-48.4797
eV

电子结构

间接带隙
3.2204
eV
直接带隙
3.3077
eV
费米能级态密度
0.0000
总磁矩
4.0142
μB

其他信息

原型 ID

ABC2D6_596_spg1

分解产物

NaFeF3 NaSn2F5 Na4Sn3F10

计算时间

2022-07-23 03:59:33.916586

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: agm004956682).

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 agm004956682
data_agm004956682
_cell_length_a     5.84931
_cell_length_b     5.80802
_cell_length_c     6.13849
_cell_angle_alpha  61.17148
_cell_angle_beta   61.18038
_cell_angle_gamma  60.06537
_cell_volume       150.10501
_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 0.53012 0.52671 0.41216 1.00000
  Na2 Na 0.01845 0.02468 0.93045 1.00000
  Fe1 Fe 0.31973 0.31635 0.04408 1.00000
  Sn1 Sn 0.80966 0.80823 0.56906 1.00000
  F1 F 0.58712 0.21068 0.24832 1.00000
  F2 F 0.21694 0.96139 0.24516 1.00000
  F3 F 0.95386 0.58838 0.25081 1.00000
  F4 F 0.40474 0.68176 0.78006 1.00000
  F5 F 0.69233 0.13160 0.76689 1.00000
  F6 F 0.12865 0.41182 0.76821 1.00000
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