Pr12Ga2Sn5

Alexandria ALEX

Alex-ID: agm003369744 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pr12Ga2Sn5

Alex-ID

agm003369744

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

672.72

Å³

晶胞参数 a

7.4792

晶胞参数 b

9.8593

晶胞参数 c

10.1722

α 角

103.15

β 角

90.00

γ 角

112.29

组成

元素组成（原子分数）

组成信息

化学式

Pr12Ga2Sn5

12.00 · 63.2%

2.00 · 10.5%

5.00 · 26.3%

能量与稳定性

凸包上方能量

0.2243

eV/atom

形成能

-0.3791

eV/atom

校正后总能量

-90.6831

原始总能量

-90.6831

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

22.9430

总磁矩

0.5892

μB

其他信息

原型 ID

A2B5C12_37_spg12

分解产物

Pr5Ga2Sn Pr5Sn3 Pr

计算时间

2022-02-06 21:04:41.007582

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: agm003369744).

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

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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 agm003369744
data_agm003369744
_cell_length_a     7.47915
_cell_length_b     9.85929
_cell_length_c     10.17216
_cell_angle_alpha  103.15451
_cell_angle_beta   90.00000
_cell_angle_gamma  112.29000
_cell_volume       672.71640
_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 0.97687 0.95374 0.17621 1.00000
  Pr2 Pr 0.08878 0.66712 0.90675 1.00000
  Pr3 Pr 0.57835 0.66712 0.90675 1.00000
  Pr4 Pr 0.09308 0.69779 0.42866 1.00000
  Pr5 Pr 0.60471 0.69779 0.42866 1.00000
  Pr6 Pr 0.49401 0.98801 0.71999 1.00000
  Pr7 Pr 0.50599 0.01199 0.28001 1.00000
  Pr8 Pr 0.90692 0.30221 0.57134 1.00000
  Pr9 Pr 0.39529 0.30221 0.57134 1.00000
  Pr10 Pr 0.91122 0.33288 0.09325 1.00000
  Pr11 Pr 0.42165 0.33288 0.09325 1.00000
  Pr12 Pr 0.02313 0.04626 0.82379 1.00000
  Ga1 Ga 0.67330 0.00000 0.00000 1.00000
  Ga2 Ga 0.32670 1.00000 1.00000 1.00000
  Sn1 Sn 0.30304 0.60609 0.64173 1.00000
  Sn2 Sn 0.32075 0.64150 0.16810 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.67925 0.35850 0.83190 1.00000
  Sn5 Sn 0.69696 0.39391 0.35827 1.00000

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