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Rb5Mn2O6

Alexandria ALEX

Alex-ID: agm005648377 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb5Mn2O6
Alex-ID
agm005648377
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
583.43
ų
Cell a
6.6818
Å
Cell b
6.6818
Å
Cell c
14.3076
Å
α angle
82.81
°
β angle
82.81
°
γ angle
67.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Mn2O6
Rb
10.00 · 38.5%
Mn
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-1.7000
eV/atom
Corrected total energy
-150.0532
eV
Raw total energy
-134.9023
eV

Electronic Structure

Indirect band gap
0.1647
eV
Direct band gap
0.1801
eV
DOS at Fermi level
3.3076
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

Rb7Mn2O8 RbMnO2 Rb3MnO3

Computed at

2023-06-20 09:04:23.873333

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: agm005648377).

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 agm005648377
data_agm005648377
_cell_length_a     6.68182
_cell_length_b     6.68182
_cell_length_c     14.30755
_cell_angle_alpha  82.81077
_cell_angle_beta   82.81079
_cell_angle_gamma  67.49736
_cell_volume       583.42623
_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 0.66873 0.23161 0.99363 1.00000
  Rb2 Rb 0.76839 0.33127 0.50637 1.00000
  Rb3 Rb 0.33127 0.76839 0.00637 1.00000
  Rb4 Rb 0.23161 0.66873 0.49363 1.00000
  Rb5 Rb 0.76894 0.92052 0.70870 1.00000
  Rb6 Rb 0.07948 0.23106 0.79130 1.00000
  Rb7 Rb 0.23106 0.07948 0.29130 1.00000
  Rb8 Rb 0.92052 0.76894 0.20870 1.00000
  Rb9 Rb 0.37634 0.62366 0.75000 1.00000
  Rb10 Rb 0.62366 0.37634 0.25000 1.00000
  Mn1 Mn 0.34592 0.09910 0.57295 1.00000
  Mn2 Mn 0.90090 0.65408 0.92705 1.00000
  Mn3 Mn 0.65408 0.90090 0.42705 1.00000
  Mn4 Mn 0.09910 0.34592 0.07295 1.00000
  O1 O 0.11835 0.02621 0.62352 1.00000
  O2 O 0.97379 0.88165 0.87648 1.00000
  O3 O 0.88165 0.97379 0.37648 1.00000
  O4 O 0.02621 0.11835 0.12352 1.00000
  O5 O 0.38112 0.29465 0.64120 1.00000
  O6 O 0.70535 0.61888 0.85880 1.00000
  O7 O 0.61888 0.70535 0.35880 1.00000
  O8 O 0.29465 0.38112 0.14120 1.00000
  O9 O 0.56799 0.80674 0.55422 1.00000
  O10 O 0.19326 0.43201 0.94578 1.00000
  O11 O 0.43201 0.19326 0.44578 1.00000
  O12 O 0.80674 0.56799 0.05422 1.00000
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