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KRb(PO3)2

Alexandria ALEX

Alex-ID: agm016998323 · Space group: C2/c (#15)

Basic Information

Formula
KRb(PO3)2
Alex-ID
agm016998323
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
330.43
ų
Cell a
8.3355
Å
Cell b
8.3355
Å
Cell c
4.7719
Å
α angle
89.29
°
β angle
90.71
°
γ angle
85.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb(PO3)2
K
2.00 · 10.0%
Rb
2.00 · 10.0%
P
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-2.6554
eV/atom
Corrected total energy
-138.3863
eV
Raw total energy
-129.9588
eV

Electronic Structure

Indirect band gap
4.9870
eV
Direct band gap
5.0354
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

KPO3 RbPO3

Computed at

2024-12-06 00:12:24

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: agm016998323).

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 agm016998323
data_agm016998323
_cell_length_a     8.33550
_cell_length_b     8.33550
_cell_length_c     4.77194
_cell_angle_alpha  89.29319
_cell_angle_beta   90.70681
_cell_angle_gamma  85.38513
_cell_volume       330.42743
_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
  K1 K 0.32524 0.32524 0.75000 1.00000
  K2 K 0.67476 0.67476 0.25000 1.00000
  Rb1 Rb 0.88176 0.88176 0.75000 1.00000
  Rb2 Rb 0.11824 0.11824 0.25000 1.00000
  P1 P 0.80174 0.35220 0.71894 1.00000
  P2 P 0.35220 0.80174 0.78106 1.00000
  P3 P 0.19826 0.64780 0.28106 1.00000
  P4 P 0.64780 0.19826 0.21894 1.00000
  O1 O 0.95006 0.23820 0.74159 1.00000
  O2 O 0.23820 0.95006 0.75841 1.00000
  O3 O 0.04994 0.76180 0.25841 1.00000
  O4 O 0.76180 0.04994 0.24159 1.00000
  O5 O 0.80664 0.52829 0.77094 1.00000
  O6 O 0.52829 0.80664 0.72906 1.00000
  O7 O 0.19336 0.47171 0.22906 1.00000
  O8 O 0.47171 0.19336 0.27094 1.00000
  O9 O 0.71660 0.34274 0.40818 1.00000
  O10 O 0.34274 0.71660 0.09182 1.00000
  O11 O 0.28340 0.65726 0.59182 1.00000
  O12 O 0.65726 0.28340 0.90818 1.00000
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