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Pr3Mg3ZnSn2

Alexandria ALEX

Alex-ID: agm033202012 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Pr3Mg3ZnSn2
Alex-ID
agm033202012
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
239.01
ų
晶胞参数 a
7.6879
Å
晶胞参数 b
7.6879
Å
晶胞参数 c
4.6694
Å
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
Pr3Mg3ZnSn2
Pr
3.00 · 33.3%
Mg
3.00 · 33.3%
Zn
1.00 · 11.1%
Sn
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5278
eV/atom
校正后总能量
-33.1699
eV
原始总能量
-33.1699
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
4.8884
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C3D3_0_spg189

分解产物

Pr3Mg3ZnSn2

计算时间

2024-11-15 06:42:33.197031

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: agm033202012).

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 agm033202012
data_agm033202012
_cell_length_a     7.68791
_cell_length_b     7.68791
_cell_length_c     4.66944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       239.00740
_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
  Pr1 Pr 0.00000 0.40783 0.00000 1.00000
  Pr2 Pr 0.59217 0.59217 0.00000 1.00000
  Pr3 Pr 0.40783 0.00000 0.00000 1.00000
  Mg1 Mg 0.76428 0.00000 0.50000 1.00000
  Mg2 Mg 0.23572 0.23572 0.50000 1.00000
  Mg3 Mg 0.00000 0.76428 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33333 0.66667 0.50000 1.00000
  Sn2 Sn 0.66667 0.33333 0.50000 1.00000
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