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Er(MnGe)3

Alexandria ALEX

Alex-ID: agm005961853 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Er(MnGe)3
Alex-ID
agm005961853
元素数
3
位点数
14
空间群
Fm-3m (#225)
晶系
cubic
体积
354.22
ų
晶胞参数 a
7.9418
Å
晶胞参数 b
7.9422
Å
晶胞参数 c
7.9423
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

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

能量与稳定性

凸包上方能量
1.3257
eV/atom
形成能
0.9268
eV/atom
校正后总能量
-78.8726
eV
原始总能量
-78.8726
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
13.7731
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_43_spg225

分解产物

Er(MnGe)2 Er(MnGe)6

计算时间

2023-08-06 07:58:48.814384

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: agm005961853).

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 agm005961853
data_agm005961853
_cell_length_a     7.94184
_cell_length_b     7.94220
_cell_length_c     7.94234
_cell_angle_alpha  59.99832
_cell_angle_beta   59.99684
_cell_angle_gamma  59.99622
_cell_volume       354.21547
_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 0.25000 0.25000 0.25000 1.00000
  Er2 Er 0.75000 0.75000 0.75000 1.00000
  Mn1 Mn 0.13915 0.86086 0.86086 1.00000
  Mn2 Mn 0.13915 0.86086 0.13913 1.00000
  Mn3 Mn 0.13914 0.13914 0.86086 1.00000
  Mn4 Mn 0.86085 0.13914 0.86087 1.00000
  Mn5 Mn 0.86085 0.13914 0.13914 1.00000
  Mn6 Mn 0.86086 0.86086 0.13914 1.00000
  Ge1 Ge 0.33842 0.66157 0.33843 1.00000
  Ge2 Ge 0.33842 0.66157 0.66157 1.00000
  Ge3 Ge 0.33842 0.33843 0.66157 1.00000
  Ge4 Ge 0.66158 0.33843 0.66157 1.00000
  Ge5 Ge 0.66158 0.33843 0.33843 1.00000
  Ge6 Ge 0.66158 0.66157 0.33843 1.00000
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