导航

HEAS Data Platform · 材料科学计算数据库

Pr2PPt6

Alexandria ALEX

Alex-ID: agm005752034 · 空间群: C2/m (#12)

基础信息

化学式
Pr2PPt6
Alex-ID
agm005752034
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
168.68
ų
晶胞参数 a
5.7368
Å
晶胞参数 b
5.7215
Å
晶胞参数 c
6.1159
Å
α 角
78.08
°
β 角
90.00
°
γ 角
120.09
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2PPt6
Pr
2.00 · 22.2%
P
1.00 · 11.1%
Pt
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0517
eV/atom
形成能
-0.8679
eV/atom
校正后总能量
-59.3173
eV
原始总能量
-59.3173
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
3.8086
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_724_spg12

分解产物

PrPt3 PrPPt3

计算时间

2023-07-09 05:09:21.771526

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: agm005752034).

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 agm005752034
data_agm005752034
_cell_length_a     5.73683
_cell_length_b     5.72153
_cell_length_c     6.11594
_cell_angle_alpha  78.08477
_cell_angle_beta   90.00000
_cell_angle_gamma  120.08854
_cell_volume       168.67867
_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 0.63913 0.27827 0.15295 1.00000
  Pr2 Pr 0.36087 0.72173 0.84705 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.88407 0.27142 0.69220 1.00000
  Pt2 Pt 0.87871 0.75743 0.70516 1.00000
  Pt3 Pt 0.38734 0.27142 0.69220 1.00000
  Pt4 Pt 0.11593 0.72858 0.30780 1.00000
  Pt5 Pt 0.12129 0.24257 0.29484 1.00000
  Pt6 Pt 0.61266 0.72858 0.30780 1.00000
获取直接链接