导航

HEAS Data Platform · 材料科学计算数据库

Yb2In5Au3

Alexandria ALEX

Alex-ID: agm005290289 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Yb2In5Au3
Alex-ID
agm005290289
元素数
3
位点数
20
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
475.97
ų
晶胞参数 a
13.9034
Å
晶胞参数 b
13.9034
Å
晶胞参数 c
7.6442
Å
α 角
90.00
°
β 角
90.00
°
γ 角
161.21
°

组成

元素组成（原子分数）
组成信息
化学式
Yb2In5Au3
Yb
4.00 · 20.0%
In
10.00 · 50.0%
Au
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0291
eV/atom
形成能
-0.4742
eV/atom
校正后总能量
-62.9493
eV
原始总能量
-62.9493
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
65.0072
总磁矩
0.0565
μB

其他信息

原型 ID

A2B3C5_612_spg36

分解产物

YbIn2Au YbInAu In2Au

计算时间

2024-02-25 05:56:01

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: agm005290289).

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 agm005290289
data_agm005290289
_cell_length_a     13.90344
_cell_length_b     13.90344
_cell_length_c     7.64417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.20939
_cell_volume       475.96990
_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
  Yb1 Yb 0.82250 0.17750 0.29077 1.00000
  Yb2 Yb 0.17750 0.82250 0.79077 1.00000
  Yb3 Yb 0.52127 0.47873 0.20587 1.00000
  Yb4 Yb 0.47873 0.52127 0.70587 1.00000
  In1 In 0.12241 0.87759 0.23287 1.00000
  In2 In 0.87759 0.12241 0.73287 1.00000
  In3 In 0.70762 0.29238 0.08464 1.00000
  In4 In 0.29238 0.70762 0.58464 1.00000
  In5 In 0.40027 0.59973 0.07928 1.00000
  In6 In 0.59973 0.40027 0.57928 1.00000
  In7 In 0.05429 0.94571 0.87555 1.00000
  In8 In 0.94571 0.05429 0.37555 1.00000
  In9 In 0.70539 0.29461 0.49674 1.00000
  In10 In 0.29461 0.70539 0.99674 1.00000
  Au1 Au 0.95699 0.04301 0.98996 1.00000
  Au2 Au 0.04301 0.95699 0.48996 1.00000
  Au3 Au 0.22751 0.77249 0.29165 1.00000
  Au4 Au 0.77249 0.22751 0.79165 1.00000
  Au5 Au 0.61159 0.38841 0.96664 1.00000
  Au6 Au 0.38841 0.61159 0.46664 1.00000
获取直接链接