PrV(GaO3)2

Alexandria ALEX

Alex-ID: agm059232198 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

PrV(GaO3)2

Alex-ID

agm059232198

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

255.32

Å³

晶胞参数 a

6.8752

晶胞参数 b

6.8752

晶胞参数 c

5.6287

α 角

79.54

β 角

100.46

γ 角

98.77

组成

元素组成（原子分数）

组成信息

化学式

PrV(GaO3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7548

eV/atom

校正后总能量

-154.4983

原始总能量

-142.7068

电子结构

间接带隙

2.1175

直接带隙

2.2368

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

PrV(GaO3)2

计算时间

2024-12-11 17:58:17

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: agm059232198).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm059232198
data_agm059232198
_cell_length_a     6.87521
_cell_length_b     6.87521
_cell_length_c     5.62868
_cell_angle_alpha  79.53838
_cell_angle_beta   100.46162
_cell_angle_gamma  98.76696
_cell_volume       255.31705
_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 0.67820 0.67820 0.25000 1.00000
  Pr2 Pr 0.32180 0.32180 0.75000 1.00000
  V1 V 0.08879 0.08879 0.25000 1.00000
  V2 V 0.91121 0.91121 0.75000 1.00000
  Ga1 Ga 0.38467 0.81940 0.71578 1.00000
  Ga2 Ga 0.81940 0.38467 0.78422 1.00000
  Ga3 Ga 0.61533 0.18060 0.28422 1.00000
  Ga4 Ga 0.18060 0.61533 0.21578 1.00000
  O1 O 0.19386 0.99198 0.62743 1.00000
  O2 O 0.99198 0.19386 0.87257 1.00000
  O3 O 0.80614 0.00802 0.37257 1.00000
  O4 O 0.00802 0.80614 0.12743 1.00000
  O5 O 0.64575 0.89515 0.84936 1.00000
  O6 O 0.89515 0.64575 0.65064 1.00000
  O7 O 0.35425 0.10485 0.15064 1.00000
  O8 O 0.10485 0.35425 0.34936 1.00000
  O9 O 0.32905 0.60774 0.97187 1.00000
  O10 O 0.60774 0.32905 0.52813 1.00000
  O11 O 0.67095 0.39226 0.02813 1.00000
  O12 O 0.39226 0.67095 0.47187 1.00000

获取直接链接