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Zr2Mn3Co

Alexandria ALEX

Alex-ID: agm005686800 · 空间群: R-3m (#166)

基础信息

化学式
Zr2Mn3Co
Alex-ID
agm005686800
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
85.38
ų
晶胞参数 a
4.8524
Å
晶胞参数 b
4.8524
Å
晶胞参数 c
5.0338
Å
α 角
90.15
°
β 角
118.70
°
γ 角
119.95
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2Mn3Co
Zr
2.00 · 33.3%
Mn
3.00 · 50.0%
Co
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
-0.2053
eV/atom
校正后总能量
-52.9604
eV
原始总能量
-52.9604
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
6.7513
总磁矩
2.0915
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

Zr2Mn3Co

计算时间

2023-08-22 18:22:57.014443

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: agm005686800).

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 agm005686800
data_agm005686800
_cell_length_a     4.85237
_cell_length_b     4.85237
_cell_length_c     5.03375
_cell_angle_alpha  90.14537
_cell_angle_beta   118.69824
_cell_angle_gamma  119.94852
_cell_volume       85.38258
_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
  Zr1 Zr 0.75372 0.37697 0.13069 1.00000
  Zr2 Zr 0.24628 0.62303 0.86931 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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