导航

HEAS Data Platform · 材料科学计算数据库

Pr6TiSn10

Alexandria ALEX

Alex-ID: agm006089486 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式
Pr6TiSn10
Alex-ID
agm006089486
元素数
3
位点数
17
空间群
P-31m (#162)
晶系
trigonal
体积
485.52
ų
晶胞参数 a
6.2879
Å
晶胞参数 b
9.4424
Å
晶胞参数 c
9.4424
Å
α 角
120.00
°
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
Pr6TiSn10
Pr
6.00 · 35.3%
Ti
1.00 · 5.9%
Sn
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.1248
eV/atom
形成能
-0.5464
eV/atom
校正后总能量
-85.9149
eV
原始总能量
-85.9149
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
11.3837
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C10_23_spg162

分解产物

PrSn2 Pr3Sn4 Ti6Sn5

计算时间

2023-08-07 12:58:24.512677

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: agm006089486).

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 agm006089486
data_agm006089486
_cell_length_a     6.28794
_cell_length_b     9.44239
_cell_length_c     9.44239
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.51504
_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 0.74202 0.38855 0.38855 1.00000
  Pr2 Pr 0.74202 1.00000 0.61145 1.00000
  Pr3 Pr 0.74202 0.61145 1.00000 1.00000
  Pr4 Pr 0.25798 0.61145 0.61145 1.00000
  Pr5 Pr 0.25798 0.00000 0.38855 1.00000
  Pr6 Pr 0.25798 0.38855 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.79444 0.77573 0.77573 1.00000
  Sn2 Sn 0.79444 1.00000 0.22427 1.00000
  Sn3 Sn 0.79444 0.22427 1.00000 1.00000
  Sn4 Sn 0.20556 0.22427 0.22427 1.00000
  Sn5 Sn 0.20556 0.00000 0.77573 1.00000
  Sn6 Sn 0.20556 0.77573 0.00000 1.00000
  Sn7 Sn 0.50000 0.33333 0.66667 1.00000
  Sn8 Sn 0.50000 0.66667 0.33333 1.00000
  Sn9 Sn 0.00000 0.66667 0.33333 1.00000
  Sn10 Sn 0.00000 0.33333 0.66667 1.00000
获取直接链接