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Pr8GaSn2

Alexandria ALEX

Alex-ID: agm003528705 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr8GaSn2
Alex-ID
agm003528705
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
353.40
ų
晶胞参数 a
5.3031
Å
晶胞参数 b
7.0153
Å
晶胞参数 c
10.2260
Å
α 角
105.32
°
β 角
105.03
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8GaSn2
Pr
8.00 · 72.7%
Ga
1.00 · 9.1%
Sn
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0644
eV/atom
形成能
-0.3745
eV/atom
校正后总能量
-53.4260
eV
原始总能量
-53.4260
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
12.0754
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C8_277_spg12

分解产物

Pr5Ga2Sn Pr5Sn3 Pr

计算时间

2022-03-15 08:03:13.218785

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: agm003528705).

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 agm003528705
data_agm003528705
_cell_length_a     5.30311
_cell_length_b     7.01527
_cell_length_c     10.22604
_cell_angle_alpha  105.32244
_cell_angle_beta   105.02820
_cell_angle_gamma  90.00000
_cell_volume       353.40482
_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 0.40917 0.52905 0.81834 1.00000
  Pr2 Pr 0.65489 0.99404 0.30978 1.00000
  Pr3 Pr 0.78541 0.68423 0.57082 1.00000
  Pr4 Pr 0.98850 0.22609 0.97699 1.00000
  Pr5 Pr 0.21459 0.31577 0.42918 1.00000
  Pr6 Pr 0.34511 0.00596 0.69022 1.00000
  Pr7 Pr 0.59083 0.47095 0.18166 1.00000
  Pr8 Pr 0.01150 0.77391 0.02301 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.82346 0.25451 0.64692 1.00000
  Sn2 Sn 0.17654 0.74549 0.35308 1.00000
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