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RbPO4

Alexandria ALEX

Alex-ID: agm005287524 · Space group: P2_1/m (#11)

Basic Information

Formula
RbPO4
Alex-ID
agm005287524
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
230.85
ų
Cell a
6.0775
Å
Cell b
5.1955
Å
Cell c
7.8828
Å
α angle
68.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPO4
Rb
2.00 · 16.7%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2646
eV/atom
Formation energy
-2.0530
eV/atom
Corrected total energy
-77.0568
eV
Raw total energy
-71.4385
eV

Electronic Structure

Indirect band gap
0.1552
eV
Direct band gap
0.2483
eV
DOS at Fermi level
5.8120
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_92_spg11

Decomposition

RbPO3 RbO12 P2O5

Computed at

2023-05-05 07:55:35.118036

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287524).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005287524
data_agm005287524
_cell_length_a     6.07749
_cell_length_b     5.19550
_cell_length_c     7.88283
_cell_angle_alpha  68.04215
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.84942
_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 0.75000 0.34348 0.76071 1.00000
  Rb2 Rb 0.25000 0.65652 0.23929 1.00000
  P1 P 0.25000 0.84816 0.71075 1.00000
  P2 P 0.75000 0.15184 0.28925 1.00000
  O1 O 0.25000 0.09741 0.52663 1.00000
  O2 O 0.75000 0.90259 0.47337 1.00000
  O3 O 0.25000 0.60233 0.64603 1.00000
  O4 O 0.75000 0.39767 0.35397 1.00000
  O5 O 0.05367 0.84610 0.83560 1.00000
  O6 O 0.55367 0.15390 0.16440 1.00000
  O7 O 0.94633 0.15390 0.16440 1.00000
  O8 O 0.44633 0.84610 0.83560 1.00000
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