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Er3Mg2Ru

Alexandria ALEX

Alex-ID: agm005708646 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Er3Mg2Ru
Alex-ID
agm005708646
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
290.23
ų
晶胞参数 a
4.9636
Å
晶胞参数 b
7.7855
Å
晶胞参数 c
7.9238
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.41
°

组成

元素组成（原子分数）
组成信息
化学式
Er3Mg2Ru
Er
6.00 · 50.0%
Mg
4.00 · 33.3%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
-0.2399
eV/atom
校正后总能量
-55.1859
eV
原始总能量
-55.1859
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
6.6840
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

Er2Mg2Ru ErMg3 Er3Ru

计算时间

2023-08-22 13:47:36.291886

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: agm005708646).

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 agm005708646
data_agm005708646
_cell_length_a     4.96363
_cell_length_b     7.78550
_cell_length_c     7.92376
_cell_angle_alpha  89.99948
_cell_angle_beta   89.99837
_cell_angle_gamma  71.41121
_cell_volume       290.23382
_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 0.82497 0.34996 0.79200 1.00000
  Er2 Er 0.50001 0.00000 0.21931 1.00000
  Er3 Er 0.17503 0.65004 0.20800 1.00000
  Er4 Er 0.82507 0.34996 0.20800 1.00000
  Er5 Er 0.17493 0.65004 0.79200 1.00000
  Er6 Er 0.49999 0.00000 0.78069 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33283 0.33434 0.50000 1.00000
  Mg4 Mg 0.66717 0.66566 0.50000 1.00000
  Ru1 Ru 0.33973 0.32054 0.00000 1.00000
  Ru2 Ru 0.66027 0.67946 0.00000 1.00000
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