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Li4Mn5FeO12

Alexandria ALEX

Alex-ID: agm005257632 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li4Mn5FeO12
Alex-ID
agm005257632
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.17
ų
Cell a
5.0900
Å
Cell b
5.0900
Å
Cell c
10.4980
Å
α angle
86.07
°
β angle
86.07
°
γ angle
117.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mn5FeO12
Li
4.00 · 18.2%
Mn
5.00 · 22.7%
Fe
1.00 · 4.5%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-1.9490
eV/atom
Corrected total energy
-164.3417
eV
Raw total energy
-144.7770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
5.1671
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

AB4C5D12_6_spg12

Decomposition

LiMn2O4 Mn(FeO2)2 Mn2O3 Li2MnO3

Computed at

2023-05-09 02:19:20.891692

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: agm005257632).

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 agm005257632
data_agm005257632
_cell_length_a     5.09001
_cell_length_b     5.09001
_cell_length_c     10.49805
_cell_angle_alpha  86.07465
_cell_angle_beta   86.07465
_cell_angle_gamma  117.48723
_cell_volume       239.17295
_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 0.07925 0.42118 0.71933 1.00000
  Li2 Li 0.57882 0.92075 0.28067 1.00000
  Li3 Li 0.42118 0.07925 0.71933 1.00000
  Li4 Li 0.92075 0.57882 0.28067 1.00000
  Mn1 Mn 0.16410 0.83590 0.50000 1.00000
  Mn2 Mn 0.66502 0.33498 0.00000 1.00000
  Mn3 Mn 0.33498 0.66502 0.00000 1.00000
  Mn4 Mn 0.83590 0.16410 0.50000 1.00000
  Mn5 Mn 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.97552 0.63891 0.09505 1.00000
  O2 O 0.36109 0.02448 0.90495 1.00000
  O3 O 0.23311 0.57625 0.39071 1.00000
  O4 O 0.57625 0.23311 0.39071 1.00000
  O5 O 0.42375 0.76689 0.60929 1.00000
  O6 O 0.12973 0.12973 0.60392 1.00000
  O7 O 0.76689 0.42375 0.60929 1.00000
  O8 O 0.63891 0.97552 0.09505 1.00000
  O9 O 0.31077 0.31077 0.09151 1.00000
  O10 O 0.02448 0.36109 0.90495 1.00000
  O11 O 0.68923 0.68923 0.90849 1.00000
  O12 O 0.87027 0.87027 0.39608 1.00000
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