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Rb3Ac2PrO6

Alexandria ALEX

Alex-ID: agm035965875 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ac2PrO6
Alex-ID
agm035965875
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.16
ų
Cell a
8.8676
Å
Cell b
8.8676
Å
Cell c
7.9839
Å
α angle
73.77
°
β angle
73.77
°
γ angle
24.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ac2PrO6
Rb
3.00 · 25.0%
Ac
2.00 · 16.7%
Pr
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-2.8726
eV/atom
Corrected total energy
-80.1236
eV
Raw total energy
-75.9099
eV

Electronic Structure

Indirect band gap
3.0403
eV
Direct band gap
3.2443
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbAcO2 RbPrO2

Computed at

2024-12-01 23:22:09.941573

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: agm035965875).

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 agm035965875
data_agm035965875
_cell_length_a     8.86760
_cell_length_b     8.86760
_cell_length_c     7.98391
_cell_angle_alpha  73.77008
_cell_angle_beta   73.77008
_cell_angle_gamma  24.88802
_cell_volume       253.15778
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.83628 0.83628 0.83367 1.00000
  Rb3 Rb 0.16372 0.16372 0.16633 1.00000
  Ac1 Ac 0.83515 0.83515 0.32894 1.00000
  Ac2 Ac 0.16485 0.16485 0.67106 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.35236 0.35236 0.11141 1.00000
  O2 O 0.68001 0.68001 0.45345 1.00000
  O3 O 0.64764 0.64764 0.88859 1.00000
  O4 O 0.01243 0.01243 0.79400 1.00000
  O5 O 0.98757 0.98757 0.20600 1.00000
  O6 O 0.31999 0.31999 0.54655 1.00000
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