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Rb8PmO6

Alexandria ALEX

Alex-ID: agm072973705 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb8PmO6
Alex-ID
agm072973705
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
429.94
ų
Cell a
10.5806
Å
Cell b
10.5806
Å
Cell c
10.5806
Å
α angle
39.42
°
β angle
39.42
°
γ angle
39.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8PmO6
Rb
8.00 · 53.3%
Pm
1.00 · 6.7%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-1.5597
eV/atom
Corrected total energy
-65.6356
eV
Raw total energy
-61.4218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
18.6368
Total magnetisation
1.1792
μB

Additional Information

Prototype ID

AB6C8_132_spg148

Decomposition

Rb3O4 Rb5PmO4 Rb2O

Computed at

2024-10-07 00:39:09.952782

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: agm072973705).

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 agm072973705
data_agm072973705
_cell_length_a     10.58061
_cell_length_b     10.58061
_cell_length_c     10.58061
_cell_angle_alpha  39.42376
_cell_angle_beta   39.42376
_cell_angle_gamma  39.42376
_cell_volume       429.94145
_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 0.66662 0.66662 0.66662 1.00000
  Rb2 Rb 0.33338 0.33338 0.33338 1.00000
  Rb3 Rb 0.90621 0.25787 0.55358 1.00000
  Rb4 Rb 0.25787 0.55358 0.90621 1.00000
  Rb5 Rb 0.55358 0.90621 0.25787 1.00000
  Rb6 Rb 0.09379 0.74213 0.44642 1.00000
  Rb7 Rb 0.74213 0.44642 0.09379 1.00000
  Rb8 Rb 0.44642 0.09379 0.74213 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  O1 O 0.22589 0.94969 0.67350 1.00000
  O2 O 0.94969 0.67350 0.22589 1.00000
  O3 O 0.67350 0.22589 0.94969 1.00000
  O4 O 0.77411 0.05031 0.32650 1.00000
  O5 O 0.05031 0.32650 0.77411 1.00000
  O6 O 0.32650 0.77411 0.05031 1.00000
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