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SrPaVO5

Alexandria ALEX

Alex-ID: agm005066554 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
SrPaVO5
Alex-ID
agm005066554
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
265.50
ų
晶胞参数 a
6.1532
Å
晶胞参数 b
6.1532
Å
晶胞参数 c
8.0509
Å
α 角
104.16
°
β 角
104.16
°
γ 角
107.10
°

组成

元素组成（原子分数）
组成信息
化学式
SrPaVO5
Sr
2.00 · 12.5%
Pa
2.00 · 12.5%
V
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0635
eV/atom
形成能
-3.3991
eV/atom
校正后总能量
-144.5820
eV
原始总能量
-134.1951
eV

电子结构

间接带隙
1.6316
eV
直接带隙
1.7163
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

Sr2PaVO6 SrPa2O6 V2O3

计算时间

2022-07-13 05:44:28.354900

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: agm005066554).

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 agm005066554
data_agm005066554
_cell_length_a     6.15321
_cell_length_b     6.15321
_cell_length_c     8.05089
_cell_angle_alpha  104.15870
_cell_angle_beta   104.15870
_cell_angle_gamma  107.10373
_cell_volume       265.50121
_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
  Sr1 Sr 0.33211 0.66789 0.25000 1.00000
  Sr2 Sr 0.66789 0.33211 0.75000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  V1 V 0.68213 0.31787 0.25000 1.00000
  V2 V 0.31787 0.68213 0.75000 1.00000
  O1 O 0.08143 0.91857 0.25000 1.00000
  O2 O 0.91857 0.08143 0.75000 1.00000
  O3 O 0.89824 0.30837 0.11274 1.00000
  O4 O 0.10176 0.69163 0.88726 1.00000
  O5 O 0.69163 0.10176 0.38726 1.00000
  O6 O 0.30837 0.89824 0.61274 1.00000
  O7 O 0.73735 0.63477 0.40858 1.00000
  O8 O 0.26265 0.36523 0.59142 1.00000
  O9 O 0.36523 0.26265 0.09142 1.00000
  O10 O 0.63477 0.73735 0.90858 1.00000
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