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Er7Zn4In

Alexandria ALEX

Alex-ID: agm003667239 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Er7Zn4In
Alex-ID
agm003667239
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
300.90
ų
晶胞参数 a
5.6194
Å
晶胞参数 b
8.5677
Å
晶胞参数 c
7.4824
Å
α 角
67.31
°
β 角
67.94
°
γ 角
70.86
°

组成

元素组成（原子分数）
组成信息
化学式
Er7Zn4In
Er
7.00 · 58.3%
Zn
4.00 · 33.3%
In
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2137
eV/atom
形成能
-0.1036
eV/atom
校正后总能量
-41.0661
eV
原始总能量
-41.0661
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
10.6377
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_86_spg12

分解产物

Er8ZnIn3 Er2Zn ErZn

计算时间

2022-04-20 20:20:21.364678

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: agm003667239).

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 agm003667239
data_agm003667239
_cell_length_a     5.61937
_cell_length_b     8.56772
_cell_length_c     7.48237
_cell_angle_alpha  67.31323
_cell_angle_beta   67.94434
_cell_angle_gamma  70.85632
_cell_volume       300.89900
_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 0.81157 0.87588 0.50098 1.00000
  Er2 Er 0.18843 0.12412 0.49902 1.00000
  Er3 Er 0.07653 0.58977 0.25718 1.00000
  Er4 Er 0.92347 0.41023 0.74282 1.00000
  Er5 Er 0.27334 0.68662 0.76670 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.72666 0.31338 0.23330 1.00000
  Zn1 Zn 0.51984 0.32366 0.63666 1.00000
  Zn2 Zn 0.48016 0.67634 0.36334 1.00000
  Zn3 Zn 0.68626 0.66241 0.96507 1.00000
  Zn4 Zn 0.31374 0.33759 0.03493 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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