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Pr3(CuSn2)2

Alexandria ALEX

Alex-ID: agm005604202 · 空间群: C2/m (#12)

基础信息

化学式
Pr3(CuSn2)2
Alex-ID
agm005604202
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
233.70
ų
晶胞参数 a
4.5976
Å
晶胞参数 b
6.2856
Å
晶胞参数 c
8.9610
Å
α 角
103.15
°
β 角
90.00
°
γ 角
111.45
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3(CuSn2)2
Pr
3.00 · 33.3%
Cu
2.00 · 22.2%
Sn
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0235
eV/atom
形成能
-0.5747
eV/atom
校正后总能量
-43.8550
eV
原始总能量
-43.8550
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
3.3851
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_277_spg12

分解产物

Pr3Sn4 Pr3(CuSn)4

计算时间

2023-06-26 23:08:07.150466

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: agm005604202).

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 agm005604202
data_agm005604202
_cell_length_a     4.59757
_cell_length_b     6.28562
_cell_length_c     8.96095
_cell_angle_alpha  103.15383
_cell_angle_beta   90.00001
_cell_angle_gamma  111.45197
_cell_volume       233.70410
_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 0.65778 0.31556 0.66823 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.34222 0.68444 0.33177 1.00000
  Cu1 Cu 0.61078 0.22155 0.29079 1.00000
  Cu2 Cu 0.38922 0.77845 0.70921 1.00000
  Sn1 Sn 0.70894 0.41788 0.06752 1.00000
  Sn2 Sn 0.29106 0.58212 0.93248 1.00000
  Sn3 Sn 0.93150 0.86301 0.61401 1.00000
  Sn4 Sn 0.06850 0.13699 0.38599 1.00000
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