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Zr5Mn2

Alexandria ALEX

Alex-ID: agm010097358 · 空间群: Cmmm (#65)

基础信息

化学式
Zr5Mn2
Alex-ID
agm010097358
元素数
2
位点数
7
空间群
Cmmm (#65)
晶系
orthorhombic
体积
138.87
ų
晶胞参数 a
13.7473
Å
晶胞参数 b
13.7473
Å
晶胞参数 c
3.1917
Å
α 角
90.00
°
β 角
90.00
°
γ 角
166.69
°

组成

元素组成(原子分数)
组成信息
化学式
Zr5Mn2
Zr
5.00 · 71.4%
Mn
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1586
eV/atom
形成能
0.0817
eV/atom
校正后总能量
-60.5076
eV
原始总能量
-60.5076
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
9.4709
总磁矩
1.5754
μB

其他信息

原型 ID

A2B5_20_spg71

分解产物

ZrMn2 Zr

计算时间

2024-03-07 00:48:35.573683

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: agm010097358).

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 agm010097358
data_agm010097358
_cell_length_a     13.74731
_cell_length_b     13.74731
_cell_length_c     3.19173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.68990
_cell_volume       138.86935
_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 0.61713 0.38287 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.38287 0.61713 0.50000 1.00000
  Zr4 Zr 0.80229 0.19771 0.00000 1.00000
  Zr5 Zr 0.19771 0.80229 0.00000 1.00000
  Mn1 Mn 0.94046 0.05954 0.00000 1.00000
  Mn2 Mn 0.05954 0.94046 0.00000 1.00000
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