Rb(PO3)3

Alexandria ALEX

Alex-ID: agm012867488 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Rb(PO3)3

Alex-ID

agm012867488

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

489.96

Å³

晶胞参数 a

8.7257

晶胞参数 b

8.7257

晶胞参数 c

10.1235

α 角

63.90

β 角

63.90

γ 角

46.38

组成

元素组成（原子分数）

组成信息

化学式

Rb(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0576

eV/atom

形成能

-2.3254

eV/atom

校正后总能量

-184.1020

原始总能量

-171.4608

电子结构

间接带隙

2.5235

直接带隙

2.5263

费米能级态密度

0.0000

总磁矩

0.1411

μB

其他信息

原型 ID

AB3C9_33_spg9

分解产物

RbPO3 RbO12 P2O5

计算时间

2024-07-13 06:20:07.065122

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: agm012867488).

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 agm012867488
data_agm012867488
_cell_length_a     8.72571
_cell_length_b     8.72571
_cell_length_c     10.12348
_cell_angle_alpha  63.90495
_cell_angle_beta   63.90495
_cell_angle_gamma  46.38043
_cell_volume       489.96284
_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 0.43861 0.06909 0.01596 1.00000
  Rb2 Rb 0.06909 0.43861 0.51596 1.00000
  P1 P 0.01423 0.85558 0.65486 1.00000
  P2 P 0.85558 0.01423 0.15486 1.00000
  P3 P 0.17118 0.95043 0.86353 1.00000
  P4 P 0.95043 0.17118 0.36353 1.00000
  P5 P 0.45435 0.58101 0.69922 1.00000
  P6 P 0.58101 0.45435 0.19922 1.00000
  O1 O 0.10220 0.21622 0.32198 1.00000
  O2 O 0.21622 0.10220 0.82198 1.00000
  O3 O 0.43822 0.40361 0.78648 1.00000
  O4 O 0.40361 0.43822 0.28648 1.00000
  O5 O 0.97381 0.07871 0.78269 1.00000
  O6 O 0.07871 0.97381 0.28269 1.00000
  O7 O 0.56212 0.64768 0.09709 1.00000
  O8 O 0.64768 0.56212 0.59709 1.00000
  O9 O 0.93164 0.92045 0.31096 1.00000
  O10 O 0.92045 0.93164 0.81096 1.00000
  O11 O 0.96224 0.71535 0.68093 1.00000
  O12 O 0.71535 0.96224 0.18093 1.00000
  O13 O 0.72350 0.35544 0.32528 1.00000
  O14 O 0.35544 0.72350 0.82528 1.00000
  O15 O 0.25529 0.77193 0.59979 1.00000
  O16 O 0.77193 0.25529 0.09979 1.00000
  O17 O 0.08125 0.89062 0.03899 1.00000
  O18 O 0.89062 0.08125 0.53899 1.00000

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