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RbPO3

Alexandria ALEX

Alex-ID: agm005276571 · Space group: P2_1/c (#14)

Basic Information

Formula
RbPO3
Alex-ID
agm005276571
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
350.66
ų
Cell a
4.3193
Å
Cell b
6.6244
Å
Cell c
13.4051
Å
α angle
66.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPO3
Rb
4.00 · 20.0%
P
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-2.6808
eV/atom
Corrected total energy
-138.6245
eV
Raw total energy
-130.1970
eV

Electronic Structure

Indirect band gap
5.1090
eV
Direct band gap
5.1090
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_54_spg14

Decomposition

RbPO3

Computed at

2023-05-08 09:03:00.131069

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: agm005276571).

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 agm005276571
data_agm005276571
_cell_length_a     4.31929
_cell_length_b     6.62438
_cell_length_c     13.40512
_cell_angle_alpha  66.09806
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.66197
_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 0.86726 0.68653 0.09272 1.00000
  Rb2 Rb 0.36726 0.31347 0.40728 1.00000
  Rb3 Rb 0.13274 0.31347 0.90728 1.00000
  Rb4 Rb 0.63274 0.68653 0.59272 1.00000
  P1 P 0.51077 0.13935 0.17891 1.00000
  P2 P 0.01077 0.86065 0.32109 1.00000
  P3 P 0.48923 0.86065 0.82109 1.00000
  P4 P 0.98923 0.13935 0.67891 1.00000
  O1 O 0.37014 0.34824 0.17687 1.00000
  O2 O 0.87014 0.65176 0.32313 1.00000
  O3 O 0.62986 0.65176 0.82313 1.00000
  O4 O 0.12986 0.34824 0.67687 1.00000
  O5 O 0.65482 0.13458 0.07815 1.00000
  O6 O 0.15482 0.86542 0.42185 1.00000
  O7 O 0.34518 0.86542 0.92185 1.00000
  O8 O 0.84518 0.13458 0.57815 1.00000
  O9 O 0.24178 0.93833 0.72002 1.00000
  O10 O 0.74178 0.06167 0.77998 1.00000
  O11 O 0.75822 0.06167 0.27998 1.00000
  O12 O 0.25822 0.93833 0.22002 1.00000
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