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Ca(Pr3Sn2)2

Alexandria ALEX

Alex-ID: agm003661691 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Ca(Pr3Sn2)2
Alex-ID
agm003661691
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
406.99
ų
晶胞参数 a
8.3831
Å
晶胞参数 b
8.3831
Å
晶胞参数 c
8.3831
Å
α 角
87.50
°
β 角
121.46
°
γ 角
121.46
°

组成

元素组成（原子分数）
组成信息
化学式
Ca(Pr3Sn2)2
Ca
1.00 · 9.1%
Pr
6.00 · 54.5%
Sn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2781
eV/atom
形成能
-0.3867
eV/atom
校正后总能量
-50.9711
eV
原始总能量
-50.9711
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
11.8410
总磁矩
0.0002
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

Ca2Sn Pr5Sn3 Pr

计算时间

2022-04-08 10:48:34.493822

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: agm003661691).

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 agm003661691
data_agm003661691
_cell_length_a     8.38308
_cell_length_b     8.38308
_cell_length_c     8.38308
_cell_angle_alpha  87.49651
_cell_angle_beta   121.45577
_cell_angle_gamma  121.45577
_cell_volume       406.98867
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.82190 0.50735 1.00000
  Pr2 Pr 0.00000 0.50735 0.82190 1.00000
  Pr3 Pr 0.68545 0.17810 0.17810 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.31455 0.49265 0.49265 1.00000
  Pr6 Pr 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.17440 0.62532 1.00000
  Sn2 Sn 0.54908 0.37468 0.37468 1.00000
  Sn3 Sn 0.00000 0.62532 0.17440 1.00000
  Sn4 Sn 0.45092 0.82560 0.82560 1.00000
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