导航

HEAS Data Platform · 材料科学计算数据库

Pr3DyV4O12

Alexandria ALEX

Alex-ID: agm011670482 · 空间群: Pm (#6)

基础信息

化学式
Pr3DyV4O12
Alex-ID
agm011670482
元素数
4
位点数
20
空间群
Pm (#6)
晶系
monoclinic
体积
247.06
ų
晶胞参数 a
7.7907
Å
晶胞参数 b
5.4797
Å
晶胞参数 c
5.7873
Å
α 角
90.03
°
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
Pr3DyV4O12
Pr
3.00 · 15.0%
Dy
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0050
eV/atom
形成能
-3.2096
eV/atom
校正后总能量
-179.1209
eV
原始总能量
-163.9655
eV

电子结构

间接带隙
1.4094
eV
直接带隙
1.4439
eV
费米能级态密度
-0.0003
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 10:17:54

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: agm011670482).

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 agm011670482
data_agm011670482
_cell_length_a     7.79068
_cell_length_b     5.47965
_cell_length_c     5.78725
_cell_angle_alpha  90.02520
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.05898
_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 0.50000 0.98534 0.05904 1.00000
  Pr2 Pr 0.00000 0.48485 0.44358 1.00000
  Pr3 Pr 0.00000 0.01567 0.93914 1.00000
  Dy1 Dy 0.50000 0.51822 0.56695 1.00000
  V1 V 0.74642 0.00095 0.49999 1.00000
  V2 V 0.25231 0.49852 0.00060 1.00000
  V3 V 0.25358 0.00095 0.49999 1.00000
  V4 V 0.74769 0.49852 0.00060 1.00000
  O1 O 0.79577 0.20198 0.19494 1.00000
  O2 O 0.20214 0.29506 0.69789 1.00000
  O3 O 0.30204 0.79040 0.79821 1.00000
  O4 O 0.69218 0.69918 0.31175 1.00000
  O5 O 0.69796 0.79040 0.79821 1.00000
  O6 O 0.30782 0.69918 0.31175 1.00000
  O7 O 0.20423 0.20198 0.19494 1.00000
  O8 O 0.79786 0.29506 0.69789 1.00000
  O9 O 0.50000 0.40547 0.95554 1.00000
  O10 O 0.50000 0.11632 0.46907 1.00000
  O11 O 0.00000 0.59366 0.03236 1.00000
  O12 O 0.00000 0.90829 0.52755 1.00000
获取直接链接