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Pr2FePtO6

Alexandria ALEX

Alex-ID: agm002298952 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pr2FePtO6
Alex-ID
agm002298952
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
128.01
ų
晶胞参数 a
5.5016
Å
晶胞参数 b
5.5016
Å
晶胞参数 c
5.5016
Å
α 角
63.96
°
β 角
63.96
°
γ 角
63.96
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2FePtO6
Pr
2.00 · 20.0%
O
6.00 · 60.0%
Fe
1.00 · 10.0%
Pt
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0787
eV/atom
形成能
-2.5391
eV/atom
校正后总能量
-79.2589
eV
原始总能量
-72.3121
eV

电子结构

间接带隙
1.6545
eV
直接带隙
1.7862
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

Pr3FeO6 PrFeO3 Pr2Pt2O7 Pt

计算时间

2018-10-16 08:54:44

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: agm002298952).

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 agm002298952
data_agm002298952
_cell_length_a     5.50162
_cell_length_b     5.50163
_cell_length_c     5.50160
_cell_angle_alpha  63.95633
_cell_angle_beta   63.95658
_cell_angle_gamma  63.95616
_cell_volume       128.01232
_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 0.75237 0.75237 0.75237 1.00000
  Pr2 Pr 0.24763 0.24763 0.24763 1.00000
  O1 O 0.34007 0.76343 0.15227 1.00000
  O2 O 0.76342 0.15227 0.34007 1.00000
  O3 O 0.15227 0.34007 0.76343 1.00000
  O4 O 0.65993 0.23657 0.84773 1.00000
  O5 O 0.84773 0.65993 0.23657 1.00000
  O6 O 0.23658 0.84773 0.65993 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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