导航

HEAS Data Platform · 材料科学计算数据库

PrDy3V4O12

Alexandria ALEX

Alex-ID: agm011677944 · 空间群: Pm (#6)

基础信息

化学式
PrDy3V4O12
Alex-ID
agm011677944
元素数
4
位点数
20
空间群
Pm (#6)
晶系
monoclinic
体积
238.50
ų
晶胞参数 a
7.6978
Å
晶胞参数 b
5.3751
Å
晶胞参数 c
5.7641
Å
α 角
89.93
°
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
PrDy3V4O12
Pr
1.00 · 5.0%
Dy
3.00 · 15.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0056
eV/atom
形成能
-3.2567
eV/atom
校正后总能量
-179.7023
eV
原始总能量
-164.5469
eV

电子结构

间接带隙
1.4759
eV
直接带隙
1.4934
eV
费米能级态密度
-0.0001
总磁矩
8.0000
μB

其他信息

原型 ID

AB3C4D12_7_spg6

分解产物

DyVO3 PrVO3

计算时间

2024-04-08 10:15:48

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: agm011677944).

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 agm011677944
data_agm011677944
_cell_length_a     7.69781
_cell_length_b     5.37510
_cell_length_c     5.76408
_cell_angle_alpha  89.92911
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.49762
_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 0.00000 0.51730 0.56298 1.00000
  Dy1 Dy 0.00000 0.97968 0.06869 1.00000
  Dy2 Dy 0.50000 0.48050 0.42778 1.00000
  Dy3 Dy 0.50000 0.01917 0.93253 1.00000
  V1 V 0.25369 0.99908 0.49992 1.00000
  V2 V 0.74744 0.50138 0.99956 1.00000
  V3 V 0.74631 0.99908 0.49992 1.00000
  V4 V 0.25256 0.50138 0.99956 1.00000
  O1 O 0.31190 0.19940 0.19120 1.00000
  O2 O 0.68992 0.30337 0.68853 1.00000
  O3 O 0.80507 0.80899 0.81516 1.00000
  O4 O 0.20059 0.70123 0.30241 1.00000
  O5 O 0.19493 0.80899 0.81516 1.00000
  O6 O 0.79941 0.70123 0.30241 1.00000
  O7 O 0.68810 0.19940 0.19120 1.00000
  O8 O 0.31008 0.30337 0.68853 1.00000
  O9 O 0.00000 0.38336 0.96849 1.00000
  O10 O 0.00000 0.09527 0.45399 1.00000
  O11 O 0.50000 0.61759 0.04341 1.00000
  O12 O 0.50000 0.88022 0.54856 1.00000
获取直接链接