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Er2In3Ru

Alexandria ALEX

Alex-ID: agm012128995 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Er2In3Ru
Alex-ID
agm012128995
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
279.02
ų
晶胞参数 a
4.7737
Å
晶胞参数 b
4.7737
Å
晶胞参数 c
14.1382
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er2In3Ru
Er
4.00 · 33.3%
In
6.00 · 50.0%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0429
eV/atom
形成能
-0.3728
eV/atom
校正后总能量
-57.8951
eV
原始总能量
-57.8951
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
4.8841
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1881_spg194

分解产物

Er3In7 Er3(In2Ru)2 Er5(In2Ru)2

计算时间

2025-04-15 08:46:44

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: agm012128995).

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 agm012128995
data_agm012128995
_cell_length_a     4.77368
_cell_length_b     4.77368
_cell_length_c     14.13820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       279.01762
_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 0.00000 0.00000 0.63808 1.00000
  Er2 Er 0.00000 0.00000 0.36192 1.00000
  Er3 Er 0.00000 0.00000 0.13808 1.00000
  Er4 Er 0.00000 0.00000 0.86192 1.00000
  In1 In 0.66667 0.33333 0.25000 1.00000
  In2 In 0.33333 0.66667 0.75000 1.00000
  In3 In 0.66667 0.33333 0.53812 1.00000
  In4 In 0.33333 0.66667 0.46188 1.00000
  In5 In 0.33333 0.66667 0.03812 1.00000
  In6 In 0.66667 0.33333 0.96188 1.00000
  Ru1 Ru 0.66667 0.33333 0.75000 1.00000
  Ru2 Ru 0.33333 0.66667 0.25000 1.00000
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