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Rb2Pr(SeO3)2

Alexandria ALEX

Alex-ID: agm004570541 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pr(SeO3)2
Alex-ID
agm004570541
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.25
ų
Cell a
6.3784
Å
Cell b
5.8703
Å
Cell c
7.6133
Å
α angle
109.18
°
β angle
90.00
°
γ angle
122.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pr(SeO3)2
Rb
2.00 · 18.2%
Pr
1.00 · 9.1%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2264
eV/atom
Formation energy
-1.9155
eV/atom
Corrected total energy
-64.5204
eV
Raw total energy
-60.3067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_422_spg12

Decomposition

RbSe4 Rb2SeO3 Pr2(SeO3)3 Pr2O3

Computed at

2022-06-24 20:04:00.759904

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: agm004570541).

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 agm004570541
data_agm004570541
_cell_length_a     6.37842
_cell_length_b     5.87029
_cell_length_c     7.61329
_cell_angle_alpha  109.17554
_cell_angle_beta   90.00000
_cell_angle_gamma  122.90716
_cell_volume       220.25083
_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 0.70331 0.40661 0.15310 1.00000
  Rb2 Rb 0.29669 0.59339 0.84690 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.92562 0.85124 0.76589 1.00000
  Se2 Se 0.07438 0.14876 0.23411 1.00000
  O1 O 0.76147 0.52293 0.56568 1.00000
  O2 O 0.22674 0.96876 0.25874 1.00000
  O3 O 0.25798 0.03124 0.74126 1.00000
  O4 O 0.77326 0.03124 0.74126 1.00000
  O5 O 0.74202 0.96876 0.25874 1.00000
  O6 O 0.23853 0.47707 0.43433 1.00000
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