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LiCeSnAu2

Alexandria ALEX

Alex-ID: agm044790048 · 空间群: I-4m2 (#119)

基础信息

化学式
LiCeSnAu2
Alex-ID
agm044790048
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
111.91
ų
晶胞参数 a
7.0497
Å
晶胞参数 b
7.0497
Å
晶胞参数 c
7.0497
Å
α 角
145.49
°
β 角
145.49
°
γ 角
49.60
°

组成

元素组成(原子分数)
组成信息
化学式
LiCeSnAu2
Li
1.00 · 20.0%
Ce
1.00 · 20.0%
Sn
1.00 · 20.0%
Au
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0809
eV/atom
形成能
-0.5722
eV/atom
校正后总能量
-21.2665
eV
原始总能量
-21.2665
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
9.0144
总磁矩
1.0358
μB

其他信息

原型 ID

ABCD2_160_spg1

分解产物

CeSnAu LiAu

计算时间

2025-04-16 19:57:03

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: agm044790048).

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 agm044790048
data_agm044790048
_cell_length_a     7.04972
_cell_length_b     7.04972
_cell_length_c     7.04972
_cell_angle_alpha  145.49345
_cell_angle_beta   145.49345
_cell_angle_gamma  49.59978
_cell_volume       111.91437
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.35701 0.85701 0.50000 1.00000
  Au2 Au 0.14299 0.64299 0.50000 1.00000
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