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Er3ScRh3

Alexandria ALEX

Alex-ID: agm003545488 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Er3ScRh3
Alex-ID
agm003545488
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
299.89
ų
晶胞参数 a
6.7838
Å
晶胞参数 b
6.7838
Å
晶胞参数 c
6.5231
Å
α 角
90.00
°
β 角
90.00
°
γ 角
87.42
°

组成

元素组成（原子分数）
组成信息
化学式
Er3ScRh3
Er
6.00 · 42.9%
Sc
2.00 · 14.3%
Rh
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0983
eV/atom
形成能
-0.7782
eV/atom
校正后总能量
-95.0437
eV
原始总能量
-95.0437
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0234
eV
费米能级态密度
6.5840
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Er5Rh3 ErSc2Rh3

计算时间

2022-04-04 08:30:53.017008

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: agm003545488).

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 agm003545488
data_agm003545488
_cell_length_a     6.78381
_cell_length_b     6.78380
_cell_length_c     6.52306
_cell_angle_alpha  89.99785
_cell_angle_beta   89.99827
_cell_angle_gamma  87.42219
_cell_volume       299.88760
_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 0.75116 0.75115 0.50001 1.00000
  Er2 Er 0.24577 0.75422 0.50000 1.00000
  Er3 Er 0.75423 0.24578 0.50000 1.00000
  Er4 Er 0.27135 0.72865 0.00000 1.00000
  Er5 Er 0.72865 0.27135 1.00000 1.00000
  Er6 Er 0.24884 0.24885 0.49999 1.00000
  Sc1 Sc 0.77756 0.77755 0.00000 1.00000
  Sc2 Sc 0.22244 0.22245 1.00000 1.00000
  Rh1 Rh 1.00000 1.00000 0.24610 1.00000
  Rh2 Rh 0.00000 0.50000 0.75812 1.00000
  Rh3 Rh 0.50000 0.00000 0.75812 1.00000
  Rh4 Rh 1.00000 0.50000 0.24188 1.00000
  Rh5 Rh 0.50000 1.00000 0.24188 1.00000
  Rh6 Rh 0.00000 0.00000 0.75390 1.00000
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