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Li4Th3Au4

Alexandria ALEX

Alex-ID: agm005707386 · 空间群: Immm (#71)

基础信息

化学式
Li4Th3Au4
Alex-ID
agm005707386
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
235.40
ų
晶胞参数 a
4.0806
Å
晶胞参数 b
7.8086
Å
晶胞参数 c
8.6015
Å
α 角
116.99
°
β 角
103.72
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li4Th3Au4
Li
4.00 · 36.4%
Th
3.00 · 27.3%
Au
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0352
eV/atom
形成能
-0.4706
eV/atom
校正后总能量
-48.2086
eV
原始总能量
-48.2086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
7.4045
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_1_spg71

分解产物

LiThAu2 LiThAu Li3Au

计算时间

2023-06-29 20:33:24.929884

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: agm005707386).

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 agm005707386
data_agm005707386
_cell_length_a     4.08056
_cell_length_b     7.80857
_cell_length_c     8.60153
_cell_angle_alpha  116.99455
_cell_angle_beta   103.72132
_cell_angle_gamma  90.00000
_cell_volume       235.40095
_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 0.32338 0.12911 0.64676 1.00000
  Li2 Li 0.67662 0.48235 0.35324 1.00000
  Li3 Li 0.67662 0.87089 0.35324 1.00000
  Li4 Li 0.32338 0.51765 0.64676 1.00000
  Th1 Th 0.12628 0.12628 0.25256 1.00000
  Th2 Th 0.87372 0.87372 0.74744 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.21865 0.71865 0.43729 1.00000
  Au2 Au 0.78135 0.28135 0.56271 1.00000
  Au3 Au 0.50000 0.79979 1.00000 1.00000
  Au4 Au 0.50000 0.20021 0.00000 1.00000
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