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Er4AlZn2Cu

Alexandria ALEX

Alex-ID: agm004798103 · 空间群: R-3m (#166)

基础信息

化学式
Er4AlZn2Cu
Alex-ID
agm004798103
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
175.02
ų
晶胞参数 a
4.9845
Å
晶胞参数 b
4.9845
Å
晶胞参数 c
8.6282
Å
α 角
73.21
°
β 角
73.21
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er4AlZn2Cu
Er
4.00 · 50.0%
Al
1.00 · 12.5%
Zn
2.00 · 25.0%
Cu
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0151
eV/atom
形成能
-0.3290
eV/atom
校正后总能量
-31.3452
eV
原始总能量
-31.3452
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
5.3784
总磁矩
0.0006
μB

其他信息

原型 ID

ABC2D4_337_spg166

分解产物

ErAlCu Er3ZnCu2 ErZn Er2Al

计算时间

2022-07-12 08:50:18.897637

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: agm004798103).

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 agm004798103
data_agm004798103
_cell_length_a     4.98449
_cell_length_b     4.98449
_cell_length_c     8.62816
_cell_angle_alpha  73.21088
_cell_angle_beta   73.21088
_cell_angle_gamma  60.00000
_cell_volume       175.01722
_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 0.37825 0.37825 0.86526 1.00000
  Er2 Er 0.87223 0.87223 0.38332 1.00000
  Er3 Er 0.12777 0.12777 0.61668 1.00000
  Er4 Er 0.62175 0.62175 0.13474 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.74653 0.74653 0.76040 1.00000
  Zn2 Zn 0.25347 0.25347 0.23960 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
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