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Rb5PO5

Alexandria ALEX

Alex-ID: agm002301596 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Rb5PO5
Alex-ID
agm002301596
Elements
3
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
229.48
ų
Cell a
6.0820
Å
Cell b
6.6967
Å
Cell c
7.0935
Å
α angle
113.79
°
β angle
89.99
°
γ angle
117.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5PO5
P
1.00 · 9.1%
O
5.00 · 45.5%
Rb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3323
eV/atom
Formation energy
-1.7990
eV/atom
Corrected total energy
-54.8283
eV
Raw total energy
-51.3168
eV

Electronic Structure

Indirect band gap
0.1826
eV
Direct band gap
0.3294
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_18_spg5

Decomposition

Rb2O Rb3PO4

Computed at

2018-12-23 19:21:00

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: agm002301596).

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 agm002301596
data_agm002301596
_cell_length_a     6.08205
_cell_length_b     6.69674
_cell_length_c     7.09347
_cell_angle_alpha  113.78600
_cell_angle_beta   89.98626
_cell_angle_gamma  117.02907
_cell_volume       229.48403
_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
  P1 P 0.95527 0.99990 0.00092 1.00000
  O1 O 0.01783 0.83838 0.09356 1.00000
  O2 O 0.81592 0.72777 0.73623 1.00000
  O3 O 0.08815 0.27264 0.26633 1.00000
  O4 O 0.18014 0.16178 0.90892 1.00000
  O5 O 0.69122 0.00040 0.00083 1.00000
  Rb1 Rb 0.31331 0.64479 0.15062 1.00000
  Rb2 Rb 0.26087 0.69463 0.68680 1.00000
  Rb3 Rb 0.56620 0.30540 0.31511 1.00000
  Rb4 Rb 0.66861 0.35511 0.85127 1.00000
  Rb5 Rb 0.94888 0.00015 0.50118 1.00000
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