RbPO4

Alexandria ALEX

Alex-ID: agm005287832 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

RbPO4

Alex-ID

agm005287832

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

245.32

Å³

晶胞参数 a

6.8321

晶胞参数 b

6.8321

晶胞参数 c

6.8321

α 角

108.61

β 角

108.61

γ 角

111.22

组成

元素组成（原子分数）

组成信息

化学式

RbPO4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.2723

eV/atom

形成能

-2.0453

eV/atom

校正后总能量

-76.9640

原始总能量

-71.3457

电子结构

间接带隙

0.1790

直接带隙

0.2143

费米能级态密度

5.5256

总磁矩

4.0000

μB

其他信息

原型 ID

ABC4_19_spg141

分解产物

RbPO3 RbO12 P2O5

计算时间

2023-05-05 07:26:26.682174

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: agm005287832).

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 agm005287832
data_agm005287832
_cell_length_a     6.83205
_cell_length_b     6.83205
_cell_length_c     6.83205
_cell_angle_alpha  108.60617
_cell_angle_beta   108.60617
_cell_angle_gamma  111.21554
_cell_volume       245.31776
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  O1 O 0.86911 0.01913 0.14583 1.00000
  O2 O 0.38089 0.02673 0.65003 1.00000
  O3 O 0.87330 0.72327 0.85417 1.00000
  O4 O 0.37670 0.73087 0.34997 1.00000
  O5 O 0.98087 0.12670 0.84997 1.00000
  O6 O 0.26913 0.61911 0.64583 1.00000
  O7 O 0.27673 0.13089 0.15003 1.00000
  O8 O 0.97327 0.62330 0.35417 1.00000

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