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Rb2Mn3O4

Alexandria ALEX

Alex-ID: agm005226798 · Space group: C2/c (#15)

Basic Information

Formula
Rb2Mn3O4
Alex-ID
agm005226798
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
321.95
ų
Cell a
8.6459
Å
Cell b
8.6459
Å
Cell c
6.1079
Å
α angle
78.24
°
β angle
78.24
°
γ angle
46.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mn3O4
Rb
4.00 · 22.2%
Mn
6.00 · 33.3%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7608
eV/atom
Corrected total energy
-130.2475
eV
Raw total energy
-114.5441
eV

Electronic Structure

Indirect band gap
0.3441
eV
Direct band gap
0.3441
eV
DOS at Fermi level
-0.0884
Total magnetisation
30.0000
μB

Additional Information

Prototype ID

A2B3C4_108_spg15

Decomposition

Rb2Mn3O4

Computed at

2023-05-07 17:41:34.688555

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: agm005226798).

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 agm005226798
data_agm005226798
_cell_length_a     8.64593
_cell_length_b     8.64593
_cell_length_c     6.10793
_cell_angle_alpha  78.23998
_cell_angle_beta   78.23998
_cell_angle_gamma  46.31375
_cell_volume       321.95457
_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 0.50907 0.25608 0.49322 1.00000
  Rb2 Rb 0.74392 0.49093 0.00678 1.00000
  Rb3 Rb 0.49093 0.74392 0.50678 1.00000
  Rb4 Rb 0.25608 0.50907 0.99322 1.00000
  Mn1 Mn 0.98033 0.01967 0.75000 1.00000
  Mn2 Mn 0.01967 0.98033 0.25000 1.00000
  Mn3 Mn 0.92455 0.68943 0.59145 1.00000
  Mn4 Mn 0.31057 0.07545 0.90855 1.00000
  Mn5 Mn 0.07545 0.31057 0.40855 1.00000
  Mn6 Mn 0.68943 0.92455 0.09145 1.00000
  O1 O 0.10522 0.77326 0.54692 1.00000
  O2 O 0.22674 0.89478 0.95308 1.00000
  O3 O 0.89478 0.22674 0.45308 1.00000
  O4 O 0.77326 0.10522 0.04692 1.00000
  O5 O 0.63925 0.88476 0.79058 1.00000
  O6 O 0.11524 0.36075 0.70942 1.00000
  O7 O 0.36075 0.11524 0.20942 1.00000
  O8 O 0.88476 0.63925 0.29058 1.00000
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