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U2GaAu3

Alexandria ALEX

Alex-ID: agm017286924 · 空间群: Imm2 (#44)

基础信息

化学式
U2GaAu3
Alex-ID
agm017286924
元素数
3
位点数
6
空间群
Imm2 (#44)
晶系
orthorhombic
体积
121.38
ų
晶胞参数 a
5.6840
Å
晶胞参数 b
5.6840
Å
晶胞参数 c
5.6840
Å
α 角
129.38
°
β 角
116.60
°
γ 角
85.28
°

组成

元素组成(原子分数)
组成信息
化学式
U2GaAu3
U
2.00 · 33.3%
Ga
1.00 · 16.7%
Au
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-0.3156
eV/atom
校正后总能量
-37.3316
eV
原始总能量
-37.3316
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
8.0351
总磁矩
5.2653
μB

其他信息

原型 ID

AB2C3_734_spg44

分解产物

U2GaAu3

计算时间

2024-08-26 01:41:18.936570

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: agm017286924).

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 agm017286924
data_agm017286924
_cell_length_a     5.68403
_cell_length_b     5.68403
_cell_length_c     5.68403
_cell_angle_alpha  129.38416
_cell_angle_beta   116.60409
_cell_angle_gamma  85.27694
_cell_volume       121.37741
_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
  U1 U 0.26872 0.50054 0.76818 1.00000
  U2 U 0.73236 0.50054 0.23182 1.00000
  Ga1 Ga 0.83545 0.83545 0.00000 1.00000
  Au1 Au 0.15270 0.15270 0.00000 1.00000
  Au2 Au 0.67963 0.17963 0.50000 1.00000
  Au3 Au 0.33068 0.83068 0.50000 1.00000
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