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Rb2LiMnO4

Alexandria ALEX

Alex-ID: agm004768151 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2LiMnO4
Alex-ID
agm004768151
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
297.33
ų
Cell a
4.8735
Å
Cell b
6.4029
Å
Cell c
10.5878
Å
α angle
84.98
°
β angle
76.69
°
γ angle
67.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LiMnO4
Rb
4.00 · 25.0%
Li
2.00 · 12.5%
Mn
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-1.8194
eV/atom
Corrected total energy
-94.8130
eV
Raw total energy
-85.8330
eV

Electronic Structure

Indirect band gap
1.7070
eV
Direct band gap
1.7389
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Rb3MnO4 Li2MnO3 Rb2O3 Li2O

Computed at

2022-07-17 00:47:39.246991

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: agm004768151).

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 agm004768151
data_agm004768151
_cell_length_a     4.87350
_cell_length_b     6.40294
_cell_length_c     10.58782
_cell_angle_alpha  84.97524
_cell_angle_beta   76.69431
_cell_angle_gamma  67.63118
_cell_volume       297.32752
_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 0.17293 0.00000 0.65414 1.00000
  Rb2 Rb 0.82707 1.00000 0.34586 1.00000
  Rb3 Rb 0.57707 0.50000 0.84586 1.00000
  Rb4 Rb 0.92293 0.50000 0.15414 1.00000
  Li1 Li 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.25000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  O1 O 0.32066 0.83321 0.09081 1.00000
  O2 O 0.24468 0.16679 0.90919 1.00000
  O3 O 0.84613 0.83321 0.90919 1.00000
  O4 O 0.58853 0.16679 0.09081 1.00000
  O5 O 0.42934 0.66679 0.40919 1.00000
  O6 O 0.50532 0.33321 0.59081 1.00000
  O7 O 0.90387 0.66679 0.59081 1.00000
  O8 O 0.16147 0.33321 0.40919 1.00000
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