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Er2In5

Alexandria ALEX

Alex-ID: agm010141071 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Er2In5
Alex-ID
agm010141071
元素数
2
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
349.06
ų
晶胞参数 a
16.4353
Å
晶胞参数 b
16.4353
Å
晶胞参数 c
4.6366
Å
α 角
90.00
°
β 角
90.00
°
γ 角
163.82
°

组成

元素组成（原子分数）
组成信息
化学式
Er2In5
Er
4.00 · 28.6%
In
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-0.3768
eV/atom
校正后总能量
-51.2230
eV
原始总能量
-51.2230
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
4.6752
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_45_spg65

分解产物

Er3In7 ErIn3

计算时间

2024-05-14 04:32:38.381654

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: agm010141071).

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 agm010141071
data_agm010141071
_cell_length_a     16.43527
_cell_length_b     16.43527
_cell_length_c     4.63656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.81689
_cell_volume       349.05878
_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 0.92981 0.07019 0.00000 1.00000
  Er2 Er 0.07019 0.92981 0.00000 1.00000
  Er3 Er 0.79103 0.20897 0.00000 1.00000
  Er4 Er 0.20897 0.79103 0.00000 1.00000
  In1 In 0.64103 0.35897 0.00000 1.00000
  In2 In 0.35897 0.64103 0.00000 1.00000
  In3 In 0.71800 0.28200 0.50000 1.00000
  In4 In 0.28200 0.71800 0.50000 1.00000
  In5 In 0.50000 0.50000 0.00000 1.00000
  In6 In 0.57074 0.42926 0.50000 1.00000
  In7 In 0.42926 0.57074 0.50000 1.00000
  In8 In 0.85849 0.14151 0.50000 1.00000
  In9 In 0.14151 0.85849 0.50000 1.00000
  In10 In 0.00000 0.00000 0.50000 1.00000
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