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Ce2MnRu3

Alexandria ALEX

Alex-ID: agm005693579 · 空间群: R-3m (#166)

基础信息

化学式
Ce2MnRu3
Alex-ID
agm005693579
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
106.59
ų
晶胞参数 a
5.1130
Å
晶胞参数 b
5.1130
Å
晶胞参数 c
5.1130
Å
α 角
65.90
°
β 角
65.90
°
γ 角
65.90
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2MnRu3
Ce
2.00 · 33.3%
Mn
1.00 · 16.7%
Ru
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0046
eV/atom
形成能
-0.2783
eV/atom
校正后总能量
-50.5345
eV
原始总能量
-50.5345
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
9.2666
总磁矩
2.3900
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

CeRu2 Mn CeRu

计算时间

2023-08-22 19:09:35.530154

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: agm005693579).

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 agm005693579
data_agm005693579
_cell_length_a     5.11299
_cell_length_b     5.11299
_cell_length_c     5.11299
_cell_angle_alpha  65.89843
_cell_angle_beta   65.89843
_cell_angle_gamma  65.89842
_cell_volume       106.59308
_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
  Ce1 Ce 0.37154 0.37154 0.37154 1.00000
  Ce2 Ce 0.62846 0.62846 0.62846 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
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