导航

HEAS Data Platform · 材料科学计算数据库

Li(AuF2)2

Alexandria ALEX

Alex-ID: agm096287628 · 空间群: Pm (#6)

基础信息

化学式
Li(AuF2)2
Alex-ID
agm096287628
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
106.91
ų
晶胞参数 a
3.4345
Å
晶胞参数 b
4.3453
Å
晶胞参数 c
7.1650
Å
α 角
88.95
°
β 角
89.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li(AuF2)2
Li
1.00 · 14.3%
Au
2.00 · 28.6%
F
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1950
eV/atom
形成能
-1.5468
eV/atom
校正后总能量
-24.9784
eV
原始总能量
-24.9784
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.2611
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_344_spg2

分解产物

LiAuF4 Au

计算时间

2025-04-10 21:46:34

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: agm096287628).

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 agm096287628
data_agm096287628
_cell_length_a     3.43450
_cell_length_b     4.34530
_cell_length_c     7.16500
_cell_angle_alpha  88.95195
_cell_angle_beta   89.95782
_cell_angle_gamma  90.00277
_cell_volume       106.91226
_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
  Li1 Li 0.99954 0.60436 0.82529 1.00000
  Au1 Au 0.00029 0.14971 0.28013 1.00000
  Au2 Au 0.49996 0.14157 0.54833 1.00000
  F1 F 0.49971 0.64499 0.74246 1.00000
  F2 F 0.00024 0.65003 0.27523 1.00000
  F3 F 0.99976 0.14779 0.74103 1.00000
  F4 F 0.50050 0.16155 0.08751 1.00000
获取直接链接