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Rb2BaP2O7

Alexandria ALEX

Alex-ID: agm011534487 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb2BaP2O7
Alex-ID
agm011534487
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
439.32
ų
Cell a
6.0863
Å
Cell b
6.0863
Å
Cell c
14.3166
Å
α angle
75.42
°
β angle
75.42
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaP2O7
Rb
4.00 · 16.7%
Ba
2.00 · 8.3%
P
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-2.8928
eV/atom
Corrected total energy
-168.1965
eV
Raw total energy
-158.3644
eV

Electronic Structure

Indirect band gap
4.4674
eV
Direct band gap
4.4674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D7_26_spg9

Decomposition

Rb2BaP2O7

Computed at

2024-09-23 04:18:12.971691

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: agm011534487).

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 agm011534487
data_agm011534487
_cell_length_a     6.08628
_cell_length_b     6.08628
_cell_length_c     14.31656
_cell_angle_alpha  75.41900
_cell_angle_beta   75.41900
_cell_angle_gamma  59.97221
_cell_volume       439.32470
_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 0.13056 0.56832 0.17065 1.00000
  Rb2 Rb 0.43168 0.86944 0.32935 1.00000
  Rb3 Rb 0.86944 0.43168 0.82935 1.00000
  Rb4 Rb 0.56832 0.13056 0.67065 1.00000
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  P1 P 0.79536 0.24495 0.14174 1.00000
  P2 P 0.75505 0.20464 0.35826 1.00000
  P3 P 0.20464 0.75505 0.85826 1.00000
  P4 P 0.24495 0.79536 0.64174 1.00000
  O1 O 0.68951 0.06699 0.13548 1.00000
  O2 O 0.93301 0.31049 0.36452 1.00000
  O3 O 0.31049 0.93301 0.86452 1.00000
  O4 O 0.06699 0.68951 0.63548 1.00000
  O5 O 0.08713 0.10558 0.13987 1.00000
  O6 O 0.89442 0.91287 0.36013 1.00000
  O7 O 0.91287 0.89442 0.86013 1.00000
  O8 O 0.10558 0.08713 0.63987 1.00000
  O9 O 0.69619 0.49752 0.07151 1.00000
  O10 O 0.50248 0.30381 0.42849 1.00000
  O11 O 0.30381 0.50248 0.92849 1.00000
  O12 O 0.49752 0.69619 0.57151 1.00000
  O13 O 0.65834 0.34166 0.25000 1.00000
  O14 O 0.34166 0.65834 0.75000 1.00000
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