Rb2VPCO7

Alexandria ALEX

Alex-ID: agm010901804 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

Rb2VPCO7

Alex-ID

agm010901804

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

404.10

Å³

晶胞参数 a

6.9584

晶胞参数 b

5.8555

晶胞参数 c

9.9179

α 角

89.83

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

Rb2VPCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0112

eV/atom

形成能

-2.4017

eV/atom

校正后总能量

-178.4313

原始总能量

-165.2352

电子结构

间接带隙

1.6658

直接带隙

1.6658

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD2E7_59_spg2

分解产物

Rb2V2P2O9 RbV(CO3)2 Rb2CO3 RbVP2O7

计算时间

2024-05-27 03:00:42.911490

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: agm010901804).

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 agm010901804
data_agm010901804
_cell_length_a     6.95840
_cell_length_b     5.85546
_cell_length_c     9.91793
_cell_angle_alpha  89.83243
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.10033
_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
  Rb1 Rb 0.48064 0.75105 0.24692 1.00000
  Rb2 Rb 0.01936 0.75105 0.24692 1.00000
  Rb3 Rb 0.51936 0.24895 0.75308 1.00000
  Rb4 Rb 0.98064 0.24895 0.75308 1.00000
  V1 V 0.75000 0.25142 0.36150 1.00000
  V2 V 0.25000 0.74858 0.63850 1.00000
  P1 P 0.25000 0.24965 0.43677 1.00000
  P2 P 0.75000 0.75035 0.56323 1.00000
  C1 C 0.75000 0.25103 0.10656 1.00000
  C2 C 0.25000 0.74897 0.89344 1.00000
  O1 O 0.25000 0.74949 0.01903 1.00000
  O2 O 0.75000 0.25051 0.98097 1.00000
  O3 O 0.75000 0.43696 0.18200 1.00000
  O4 O 0.25000 0.56304 0.81800 1.00000
  O5 O 0.75000 0.06545 0.18304 1.00000
  O6 O 0.25000 0.93455 0.81696 1.00000
  O7 O 0.75000 0.53609 0.46868 1.00000
  O8 O 0.25000 0.46391 0.53132 1.00000
  O9 O 0.25000 0.03133 0.52885 1.00000
  O10 O 0.75000 0.96867 0.47115 1.00000
  O11 O 0.06595 0.25143 0.34954 1.00000
  O12 O 0.43405 0.25143 0.34954 1.00000
  O13 O 0.56595 0.74857 0.65046 1.00000
  O14 O 0.93405 0.74857 0.65046 1.00000

获取直接链接