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Er(MnRe)3

Alexandria ALEX

Alex-ID: agm005404456 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
Er(MnRe)3
Alex-ID
agm005404456
元素数
3
位点数
14
空间群
Pm-3n (#223)
晶系
cubic
体积
270.99
ų
晶胞参数 a
6.4712
Å
晶胞参数 b
6.4712
Å
晶胞参数 c
6.4712
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er(MnRe)3
Re
6.00 · 42.9%
Mn
6.00 · 42.9%
Er
2.00 · 14.3%

能量与稳定性

凸包上方能量
1.0627
eV/atom
形成能
0.8921
eV/atom
校正后总能量
-126.3422
eV
原始总能量
-126.3422
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
9.7310
总磁矩
0.0012
μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

Mn24Re5 Mn2Re ErRe2

计算时间

2022-10-05 07:34:55

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: agm005404456).

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 agm005404456
data_agm005404456
_cell_length_a     6.47115
_cell_length_b     6.47115
_cell_length_c     6.47115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.98503
_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
  Re1 Re 0.00000 0.25000 0.50000 1.00000
  Re2 Re 0.00000 0.75000 0.50000 1.00000
  Re3 Re 0.50000 0.00000 0.75000 1.00000
  Re4 Re 0.75000 0.50000 0.00000 1.00000
  Re5 Re 0.50000 0.00000 0.25000 1.00000
  Re6 Re 0.25000 0.50000 0.00000 1.00000
  Mn1 Mn 0.25000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.25000 1.00000
  Mn3 Mn 0.50000 0.75000 0.00000 1.00000
  Mn4 Mn 0.75000 0.00000 0.50000 1.00000
  Mn5 Mn 0.00000 0.50000 0.75000 1.00000
  Mn6 Mn 0.50000 0.25000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
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