Navigation

HEAS Data Platform · Materials Science Database

RbGaP2O7

Alexandria ALEX

Alex-ID: agm013228596 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbGaP2O7
Alex-ID
agm013228596
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
302.84
ų
Cell a
6.2663
Å
Cell b
6.3052
Å
Cell c
8.2199
Å
α angle
96.93
°
β angle
101.44
°
γ angle
104.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGaP2O7
Rb
2.00 · 9.1%
Ga
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-2.6352
eV/atom
Corrected total energy
-157.0234
eV
Raw total energy
-147.1913
eV

Electronic Structure

Indirect band gap
4.3990
eV
Direct band gap
4.4777
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_2_spg2

Decomposition

RbGaP2O7

Computed at

2024-11-02 16:26:41.832358

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: agm013228596).

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 agm013228596
data_agm013228596
_cell_length_a     6.26627
_cell_length_b     6.30519
_cell_length_c     8.21990
_cell_angle_alpha  96.92897
_cell_angle_beta   101.44332
_cell_angle_gamma  104.70241
_cell_volume       302.84029
_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
  Ga1 Ga 0.63053 0.32621 0.76788 1.00000
  Ga2 Ga 0.36947 0.67379 0.23212 1.00000
  P1 P 0.18895 0.47662 0.81346 1.00000
  P2 P 0.81105 0.52338 0.18654 1.00000
  P3 P 0.51321 0.76717 0.66866 1.00000
  P4 P 0.48679 0.23283 0.33134 1.00000
  O1 O 0.32436 0.30458 0.80811 1.00000
  O2 O 0.49137 0.24191 0.51726 1.00000
  O3 O 0.57680 0.00338 0.76922 1.00000
  O4 O 0.32476 0.35397 0.24303 1.00000
  O5 O 0.06107 0.64959 0.26550 1.00000
  O6 O 0.93893 0.35041 0.73450 1.00000
  O7 O 0.42320 0.99662 0.23078 1.00000
  O8 O 0.67564 0.69542 0.19189 1.00000
  O9 O 0.50863 0.75809 0.48274 1.00000
  O10 O 0.74342 0.35919 0.31960 1.00000
  O11 O 0.67524 0.64603 0.75697 1.00000
  O12 O 0.25658 0.64081 0.68040 1.00000
  O13 O 0.23425 0.62565 0.98338 1.00000
  O14 O 0.76575 0.37435 0.01662 1.00000
Get direct link