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Er3(AsAu)4

Alexandria ALEX

Alex-ID: agm010000005 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Er3(AsAu)4
Alex-ID
agm010000005
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
262.48
ų
晶胞参数 a
9.6490
Å
晶胞参数 b
9.6490
Å
晶胞参数 c
4.0787
Å
α 角
76.33
°
β 角
76.33
°
γ 角
45.65
°

组成

元素组成（原子分数）
组成信息
化学式
Er3(AsAu)4
Er
3.00 · 27.3%
As
4.00 · 36.4%
Au
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2514
eV/atom
形成能
-0.5834
eV/atom
校正后总能量
-51.8138
eV
原始总能量
-51.8138
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.2217
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_73_spg71

分解产物

ErAu4 As2Au ErAs

计算时间

2024-03-22 07:52:32.853938

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: agm010000005).

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 agm010000005
data_agm010000005
_cell_length_a     9.64900
_cell_length_b     9.64900
_cell_length_c     4.07867
_cell_angle_alpha  76.32589
_cell_angle_beta   76.32589
_cell_angle_gamma  45.65487
_cell_volume       262.48147
_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
  Er1 Er 0.89552 0.89552 0.77956 1.00000
  Er2 Er 0.10448 0.10448 0.22044 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  As1 As 0.22280 0.22280 0.61462 1.00000
  As2 As 0.77720 0.77720 0.38538 1.00000
  As3 As 0.23451 0.76549 0.00000 1.00000
  As4 As 0.76549 0.23451 0.00000 1.00000
  Au1 Au 0.83667 0.45983 0.61678 1.00000
  Au2 Au 0.54017 0.16333 0.38322 1.00000
  Au3 Au 0.16333 0.54017 0.38322 1.00000
  Au4 Au 0.45983 0.83667 0.61678 1.00000
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