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Li3Mn2(FeO4)2

Alexandria ALEX

Alex-ID: agm009243711 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li3Mn2(FeO4)2
Alex-ID
agm009243711
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.15
ų
Cell a
6.0107
Å
Cell b
6.0107
Å
Cell c
5.7977
Å
α angle
61.01
°
β angle
118.99
°
γ angle
120.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn2(FeO4)2
Li
3.00 · 20.0%
Mn
2.00 · 13.3%
Fe
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-1.9329
eV/atom
Corrected total energy
-109.6644
eV
Raw total energy
-95.2184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
3.6713
Total magnetisation
12.9828
μB

Additional Information

Prototype ID

A2B2C3D8_1_spg2

Decomposition

Mn(FeO2)2 Li2MnO3 Fe2O3

Computed at

2025-03-29 13:47:18

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: agm009243711).

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 agm009243711
data_agm009243711
_cell_length_a     6.01068
_cell_length_b     6.01068
_cell_length_c     5.79765
_cell_angle_alpha  61.01234
_cell_angle_beta   118.98766
_cell_angle_gamma  120.99058
_cell_volume       149.14637
_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
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  O1 O 0.22298 0.21626 0.74938 1.00000
  O2 O 0.22229 0.77771 0.70920 1.00000
  O3 O 0.21626 0.22298 0.25062 1.00000
  O4 O 0.22573 0.77427 0.23364 1.00000
  O5 O 0.77427 0.22573 0.76636 1.00000
  O6 O 0.78374 0.77702 0.74938 1.00000
  O7 O 0.77771 0.22229 0.29080 1.00000
  O8 O 0.77702 0.78374 0.25062 1.00000
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