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Rb3Mn2O4

Alexandria ALEX

Alex-ID: agm005641845 · Space group: Imma (#74)

Basic Information

Formula
Rb3Mn2O4
Alex-ID
agm005641845
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
390.58
ų
Cell a
6.0167
Å
Cell b
8.3405
Å
Cell c
9.3168
Å
α angle
116.41
°
β angle
108.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Mn2O4
Rb
6.00 · 33.3%
Mn
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-1.6715
eV/atom
Corrected total energy
-112.2360
eV
Raw total energy
-99.8943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
3.6847
Total magnetisation
18.0003
μB

Additional Information

Prototype ID

A2B3C4_727_spg74

Decomposition

RbMnO2 Rb3MnO3 Rb2Mn3O4

Computed at

2023-06-27 20:40:52.796538

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: agm005641845).

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 agm005641845
data_agm005641845
_cell_length_a     6.01673
_cell_length_b     8.34052
_cell_length_c     9.31679
_cell_angle_alpha  116.41264
_cell_angle_beta   108.83822
_cell_angle_gamma  89.99999
_cell_volume       390.57506
_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 0.11291 0.54114 0.22583 1.00000
  Rb2 Rb 0.38729 0.81684 0.77459 1.00000
  Rb3 Rb 0.88709 0.45886 0.77418 1.00000
  Rb4 Rb 0.61271 0.18316 0.22541 1.00000
  Rb5 Rb 0.75019 0.85109 0.50038 1.00000
  Rb6 Rb 0.24981 0.14891 0.49962 1.00000
  Mn1 Mn 0.45335 0.30831 0.90671 1.00000
  Mn2 Mn 0.04657 0.90087 0.09315 1.00000
  Mn3 Mn 0.54664 0.69169 0.09329 1.00000
  Mn4 Mn 0.95343 0.09914 0.90685 1.00000
  O1 O 0.58032 0.48545 0.16064 1.00000
  O2 O 0.91966 0.82578 0.83933 1.00000
  O3 O 0.41968 0.51455 0.83936 1.00000
  O4 O 0.08034 0.17422 0.16068 1.00000
  O5 O 0.14379 0.14438 0.78754 1.00000
  O6 O 0.35625 0.85562 0.21245 1.00000
  O7 O 0.85621 0.85562 0.21245 1.00000
  O8 O 0.64375 0.14438 0.78754 1.00000
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