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CaPr3V4O12

Alexandria ALEX

Alex-ID: agm011667590 · 空间群: Pm (#6)

基础信息

化学式
CaPr3V4O12
Alex-ID
agm011667590
元素数
4
位点数
20
空间群
Pm (#6)
晶系
monoclinic
体积
243.94
ų
晶胞参数 a
7.8618
Å
晶胞参数 b
5.4931
Å
晶胞参数 c
5.6492
Å
α 角
90.79
°
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
CaPr3V4O12
Ca
1.00 · 5.0%
Pr
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
0.0108
eV/atom
形成能
-3.1201
eV/atom
校正后总能量
-174.7295
eV
原始总能量
-159.5740
eV

电子结构

间接带隙
0.0844
eV
直接带隙
0.2175
eV
费米能级态密度
3.0036
总磁矩
7.0000
μB

其他信息

原型 ID

AB3C4D12_7_spg6

分解产物

CaVO3 PrVO3

计算时间

2024-04-07 23:50:06

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: agm011667590).

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 agm011667590
data_agm011667590
_cell_length_a     7.86177
_cell_length_b     5.49311
_cell_length_c     5.64923
_cell_angle_alpha  90.79487
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.94187
_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
  Ca1 Ca 0.00000 0.49119 0.54592 1.00000
  Pr1 Pr 0.00000 0.01235 0.05292 1.00000
  Pr2 Pr 0.50000 0.50978 0.45168 1.00000
  Pr3 Pr 0.50000 0.98873 0.94842 1.00000
  V1 V 0.75478 0.00116 0.50136 1.00000
  V2 V 0.24653 0.49993 0.99778 1.00000
  V3 V 0.24522 0.00116 0.50136 1.00000
  V4 V 0.75347 0.49993 0.99778 1.00000
  O1 O 0.70682 0.79284 0.20817 1.00000
  O2 O 0.29914 0.71912 0.70426 1.00000
  O3 O 0.20970 0.20116 0.79686 1.00000
  O4 O 0.79538 0.28396 0.29887 1.00000
  O5 O 0.79030 0.20116 0.79686 1.00000
  O6 O 0.20462 0.28396 0.29887 1.00000
  O7 O 0.29318 0.79284 0.20817 1.00000
  O8 O 0.70086 0.71912 0.70426 1.00000
  O9 O 0.00000 0.58497 0.96660 1.00000
  O10 O 0.00000 0.90775 0.47397 1.00000
  O11 O 0.50000 0.41999 0.02315 1.00000
  O12 O 0.50000 0.08883 0.52287 1.00000
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