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Rb2Pa(GeO3)2

Alexandria ALEX

Alex-ID: agm004576565 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pa(GeO3)2
Alex-ID
agm004576565
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.71
ų
Cell a
6.0392
Å
Cell b
5.9748
Å
Cell c
7.1866
Å
α angle
110.39
°
β angle
90.00
°
γ angle
120.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pa(GeO3)2
Rb
2.00 · 18.2%
Pa
1.00 · 9.1%
Ge
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-2.5408
eV/atom
Corrected total energy
-78.3661
eV
Raw total energy
-74.1523
eV

Electronic Structure

Indirect band gap
0.1507
eV
Direct band gap
0.4338
eV
DOS at Fermi level
1.4752
Total magnetisation
1.0180
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Rb2Ge2O5 Rb4Ge9O20 RbPaO3 Ge

Computed at

2022-06-24 14:12:33.129361

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: agm004576565).

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 agm004576565
data_agm004576565
_cell_length_a     6.03917
_cell_length_b     5.97482
_cell_length_c     7.18658
_cell_angle_alpha  110.38876
_cell_angle_beta   90.00000
_cell_angle_gamma  120.35689
_cell_volume       204.71168
_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 0.73012 0.46024 0.19327 1.00000
  Rb2 Rb 0.26988 0.53976 0.80673 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.92380 0.84761 0.79402 1.00000
  Ge2 Ge 0.07620 0.15239 0.20598 1.00000
  O1 O 0.72987 0.45974 0.62265 1.00000
  O2 O 0.24148 0.00146 0.28351 1.00000
  O3 O 0.24001 0.99854 0.71649 1.00000
  O4 O 0.75852 0.99854 0.71649 1.00000
  O5 O 0.75999 0.00146 0.28351 1.00000
  O6 O 0.27013 0.54026 0.37735 1.00000
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