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LiMnFeO4

Alexandria ALEX

Alex-ID: agm005264077 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiMnFeO4
Alex-ID
agm005264077
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
139.35
ų
Cell a
5.8214
Å
Cell b
5.8214
Å
Cell c
5.8214
Å
α angle
119.96
°
β angle
120.18
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnFeO4
Li
2.00 · 14.3%
Mn
2.00 · 14.3%
Fe
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
-1.8232
eV/atom
Corrected total energy
-104.2830
eV
Raw total energy
-89.8370
eV

Electronic Structure

Indirect band gap
1.1983
eV
Direct band gap
1.2371
eV
DOS at Fermi level
-0.0006
Total magnetisation
8.0001
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Li4Mn5O12 Li2MnO3 Fe2O3

Computed at

2023-05-06 16:25:48.799417

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: agm005264077).

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 agm005264077
data_agm005264077
_cell_length_a     5.82135
_cell_length_b     5.82135
_cell_length_c     5.82135
_cell_angle_alpha  119.96323
_cell_angle_beta   120.17713
_cell_angle_gamma  89.87859
_cell_volume       139.34562
_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 0.86944 0.61944 0.25000 1.00000
  Li2 Li 0.13056 0.38056 0.75000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  O1 O 0.73355 0.75775 0.52419 1.00000
  O2 O 0.73193 0.75997 0.97196 1.00000
  O3 O 0.28800 0.75997 0.52804 1.00000
  O4 O 0.73355 0.20936 0.97581 1.00000
  O5 O 0.26645 0.79064 0.02419 1.00000
  O6 O 0.26807 0.24003 0.02804 1.00000
  O7 O 0.71200 0.24003 0.47196 1.00000
  O8 O 0.26645 0.24225 0.47581 1.00000
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