ZrAl2(Fe3Si2)2

Alexandria ALEX

Alex-ID: agm020109906 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

ZrAl2(Fe3Si2)2

Alex-ID

agm020109906

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

165.58

Å³

晶胞参数 a

4.8710

晶胞参数 b

4.8710

晶胞参数 c

8.0581

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

ZrAl2(Fe3Si2)2

1.00 · 7.7%

2.00 · 15.4%

6.00 · 46.2%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0537

eV/atom

形成能

-0.4934

eV/atom

校正后总能量

-94.9221

原始总能量

-94.9221

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

6.0370

总磁矩

8.4168

μB

其他信息

原型 ID

AB2C4D6_78_spg191

分解产物

AlFe2Si AlFe3Si2 ZrFeSi

计算时间

2024-09-13 11:18:58.044630

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: agm020109906).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020109906
data_agm020109906
_cell_length_a     4.87105
_cell_length_b     4.87105
_cell_length_c     8.05807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       165.57937
_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 0.00000 0.50000 1.00000
  Al1 Al 0.33333 0.66667 0.00000 1.00000
  Al2 Al 0.66667 0.33333 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.25954 1.00000
  Fe2 Fe 0.50000 0.50000 0.25954 1.00000
  Fe3 Fe 0.00000 0.50000 0.25954 1.00000
  Fe4 Fe 0.50000 0.00000 0.74046 1.00000
  Fe5 Fe 0.50000 0.50000 0.74046 1.00000
  Fe6 Fe 0.00000 0.50000 0.74046 1.00000
  Si1 Si 0.00000 0.00000 0.15429 1.00000
  Si2 Si 0.00000 0.00000 0.84571 1.00000
  Si3 Si 0.33333 0.66667 0.50000 1.00000
  Si4 Si 0.66667 0.33333 0.50000 1.00000

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