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SrPaVO6

Alexandria ALEX

Alex-ID: agm005083259 · 空间群: P312 (#149)

基础信息

化学式
SrPaVO6
Alex-ID
agm005083259
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
124.81
ų
晶胞参数 a
4.7756
Å
晶胞参数 b
5.4935
Å
晶胞参数 c
5.4935
Å
α 角
120.00
°
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
SrPaVO6
Sr
1.00 · 11.1%
Pa
1.00 · 11.1%
V
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2699
eV/atom
形成能
-3.1076
eV/atom
校正后总能量
-78.0245
eV
原始总能量
-72.1288
eV

电子结构

间接带隙
1.4350
eV
直接带隙
1.4443
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

PaVO5 SrPa2O6 Sr2V2O7

计算时间

2022-08-09 23:18:21.764780

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: agm005083259).

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 agm005083259
data_agm005083259
_cell_length_a     4.77558
_cell_length_b     5.49350
_cell_length_c     5.49350
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.81147
_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 0.50000 0.66667 0.33333 1.00000
  Pa1 Pa 0.00000 0.33333 0.66667 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  O1 O 0.73484 0.69349 0.73906 1.00000
  O2 O 0.73484 0.26094 0.95443 1.00000
  O3 O 0.73484 0.04557 0.30651 1.00000
  O4 O 0.26516 0.26094 0.30651 1.00000
  O5 O 0.26516 0.69349 0.95443 1.00000
  O6 O 0.26516 0.04557 0.73906 1.00000
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