导航

HEAS Data Platform · 材料科学计算数据库

PrMgSn6

Alexandria ALEX

Alex-ID: agm003774584 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PrMgSn6
Alex-ID
agm003774584
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
214.28
ų
晶胞参数 a
4.6705
Å
晶胞参数 b
4.6705
Å
晶胞参数 c
9.8232
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
PrMgSn6
Pr
1.00 · 12.5%
Mg
1.00 · 12.5%
Sn
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0338
eV/atom
形成能
-0.2556
eV/atom
校正后总能量
-32.4400
eV
原始总能量
-32.4400
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
2.5013
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_19_spg123

分解产物

Pr2Sn5 Mg2Sn Sn

计算时间

2022-04-20 04:02:53.647759

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: agm003774584).

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 agm003774584
data_agm003774584
_cell_length_a     4.67048
_cell_length_b     4.67048
_cell_length_c     9.82322
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.27744
_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 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.25897 1.00000
  Sn4 Sn 0.50000 0.00000 0.74103 1.00000
  Sn5 Sn 0.00000 0.50000 0.25897 1.00000
  Sn6 Sn 0.00000 0.50000 0.74103 1.00000
获取直接链接