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RbBa(PO3)3

Alexandria ALEX

Alex-ID: agm021822902 · Space group: P-6c2 (#188)

Alexandria Database API

Basic Information

Formula
RbBa(PO3)3
Alex-ID
agm021822902
Elements
4
Sites
28
Space group
P-6c2 (#188)
Crystal system
hexagonal
Volume
516.77
ų
Cell a
7.3129
Å
Cell b
7.3129
Å
Cell c
11.1580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa(PO3)3
Rb
2.00 · 7.1%
Ba
2.00 · 7.1%
P
6.00 · 21.4%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-2.8730
eV/atom
Corrected total energy
-207.9311
eV
Raw total energy
-195.2899
eV

Electronic Structure

Indirect band gap
4.8917
eV
Direct band gap
4.9400
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D9_1_spg188

Decomposition

Rb2Ba(PO3)4 Ba(PO3)2

Computed at

2024-12-11 19:27:12

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: agm021822902).

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 agm021822902
data_agm021822902
_cell_length_a     7.31288
_cell_length_b     7.31288
_cell_length_c     11.15798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       516.76552
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Ba1 Ba 0.66667 0.33333 0.00000 1.00000
  Ba2 Ba 0.66667 0.33333 0.50000 1.00000
  P1 P 0.08612 0.64677 0.75000 1.00000
  P2 P 0.35323 0.43935 0.75000 1.00000
  P3 P 0.56065 0.91388 0.75000 1.00000
  P4 P 0.35323 0.91388 0.25000 1.00000
  P5 P 0.56065 0.64677 0.25000 1.00000
  P6 P 0.08612 0.43935 0.25000 1.00000
  O1 O 0.14209 0.45825 0.75000 1.00000
  O2 O 0.54175 0.68385 0.75000 1.00000
  O3 O 0.31615 0.85791 0.75000 1.00000
  O4 O 0.54175 0.85791 0.25000 1.00000
  O5 O 0.31615 0.45825 0.25000 1.00000
  O6 O 0.14209 0.68385 0.25000 1.00000
  O7 O 0.97617 0.63774 0.86538 1.00000
  O8 O 0.36226 0.33843 0.86538 1.00000
  O9 O 0.66157 0.02383 0.86538 1.00000
  O10 O 0.97617 0.63774 0.63462 1.00000
  O11 O 0.36226 0.33843 0.63462 1.00000
  O12 O 0.66157 0.02383 0.63462 1.00000
  O13 O 0.36226 0.02383 0.36538 1.00000
  O14 O 0.66157 0.63774 0.36538 1.00000
  O15 O 0.97617 0.33843 0.36538 1.00000
  O16 O 0.36226 0.02383 0.13462 1.00000
  O17 O 0.66157 0.63774 0.13462 1.00000
  O18 O 0.97617 0.33843 0.13462 1.00000
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