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Zr2Mn2AlFe5

Alexandria ALEX

Alex-ID: agm005144375 · 空间群: P4/mbm (#127)

基础信息

化学式
Zr2Mn2AlFe5
Alex-ID
agm005144375
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
278.36
ų
晶胞参数 a
3.6862
Å
晶胞参数 b
8.6898
Å
晶胞参数 c
8.6898
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
Zr2Mn2AlFe5
Zr
4.00 · 20.0%
Mn
4.00 · 20.0%
Al
2.00 · 10.0%
Fe
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.2627
eV/atom
形成能
0.0034
eV/atom
校正后总能量
-162.9213
eV
原始总能量
-162.9213
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
27.0826
总磁矩
20.2244
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Zr2AlFe3 Mn24Al5 ZrAlFe4 ZrFe2

计算时间

2022-07-14 13:01:55.499763

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: agm005144375).

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 agm005144375
data_agm005144375
_cell_length_a     3.68619
_cell_length_b     8.68984
_cell_length_c     8.68984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.35653
_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 0.00000 0.68433 0.18433 1.00000
  Zr2 Zr 0.00000 0.31567 0.81567 1.00000
  Zr3 Zr 0.00000 0.18433 0.31567 1.00000
  Zr4 Zr 0.00000 0.81567 0.68433 1.00000
  Mn1 Mn 0.00000 0.11154 0.61154 1.00000
  Mn2 Mn 0.00000 0.88846 0.38846 1.00000
  Mn3 Mn 0.00000 0.61154 0.88846 1.00000
  Mn4 Mn 0.00000 0.38846 0.11154 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.20713 0.05804 1.00000
  Fe2 Fe 0.50000 0.79287 0.94196 1.00000
  Fe3 Fe 0.50000 0.05804 0.79287 1.00000
  Fe4 Fe 0.50000 0.70713 0.44196 1.00000
  Fe5 Fe 0.50000 0.94196 0.20713 1.00000
  Fe6 Fe 0.50000 0.29287 0.55804 1.00000
  Fe7 Fe 0.50000 0.55804 0.70713 1.00000
  Fe8 Fe 0.50000 0.44196 0.29287 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
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