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Li3ErAu2

Alexandria ALEX

Alex-ID: agm005808668 · 空间群: C2/m (#12)

基础信息

化学式
Li3ErAu2
Alex-ID
agm005808668
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
219.13
ų
晶胞参数 a
4.0174
Å
晶胞参数 b
7.4868
Å
晶胞参数 c
9.1351
Å
α 角
122.71
°
β 角
90.00
°
γ 角
105.56
°

组成

元素组成(原子分数)
组成信息
化学式
Li3ErAu2
Li
6.00 · 50.0%
Er
2.00 · 16.7%
Au
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0401
eV/atom
形成能
-0.5322
eV/atom
校正后总能量
-40.1041
eV
原始总能量
-40.1041
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0234
eV
费米能级态密度
5.6265
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_865_spg12

分解产物

Li3Au ErAu

计算时间

2023-08-22 09:11:10.777309

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: agm005808668).

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 agm005808668
data_agm005808668
_cell_length_a     4.01743
_cell_length_b     7.48681
_cell_length_c     9.13510
_cell_angle_alpha  122.70658
_cell_angle_beta   90.00000
_cell_angle_gamma  105.56315
_cell_volume       219.13076
_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 0.26633 0.53266 0.41483 1.00000
  Li2 Li 0.92975 0.85949 0.58314 1.00000
  Li3 Li 0.57327 0.14654 0.68756 1.00000
  Li4 Li 0.42673 0.85346 0.31244 1.00000
  Li5 Li 0.07025 0.14051 0.41686 1.00000
  Li6 Li 0.73367 0.46734 0.58517 1.00000
  Er1 Er 0.87782 0.75564 0.00210 1.00000
  Er2 Er 0.12218 0.24436 0.99790 1.00000
  Au1 Au 0.42514 0.85029 0.79035 1.00000
  Au2 Au 0.57486 0.14971 0.20965 1.00000
  Au3 Au 0.79338 0.58677 0.23420 1.00000
  Au4 Au 0.20662 0.41323 0.76580 1.00000
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