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Na2LiAuF6

Alexandria ALEX

Alex-ID: agm004957134 · 空间群: P-1 (#2)

基础信息

化学式
Na2LiAuF6
Alex-ID
agm004957134
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
136.39
ų
晶胞参数 a
6.1982
Å
晶胞参数 b
6.0054
Å
晶胞参数 c
6.2461
Å
α 角
56.95
°
β 角
46.63
°
γ 角
57.36
°

组成

元素组成(原子分数)
组成信息
化学式
Na2LiAuF6
Na
2.00 · 20.0%
Li
1.00 · 10.0%
Au
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0844
eV/atom
形成能
-2.3539
eV/atom
校正后总能量
-39.8915
eV
原始总能量
-39.8915
eV

电子结构

间接带隙
1.5739
eV
直接带隙
1.6371
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_721_spg12

分解产物

NaAuF4 NaF LiF

计算时间

2022-07-26 15:40:38.671275

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: agm004957134).

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 agm004957134
data_agm004957134
_cell_length_a     6.19821
_cell_length_b     6.00541
_cell_length_c     6.24612
_cell_angle_alpha  56.95417
_cell_angle_beta   46.63172
_cell_angle_gamma  57.36218
_cell_volume       136.39059
_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 0.54869 0.54513 0.26093 1.00000
  Na2 Na 0.08360 0.08710 0.84208 1.00000
  Li1 Li 0.81620 0.81648 0.55156 1.00000
  Au1 Au 0.31620 0.31613 0.05147 1.00000
  F1 F 0.58736 0.10179 0.38160 1.00000
  F2 F 0.17955 0.99874 0.20555 1.00000
  F3 F 0.90358 0.54819 0.29005 1.00000
  F4 F 0.45276 0.63355 0.89750 1.00000
  F5 F 0.72879 0.08399 0.81292 1.00000
  F6 F 0.04486 0.53051 0.72153 1.00000
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