Li4MnFe2O7

Alexandria ALEX

Alex-ID: agm020105593 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4MnFe2O7

Alex-ID

agm020105593

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

252.49

Å³

Cell a

5.0603

Cell b

6.5771

Cell c

7.8333

α angle

86.01

β angle

77.54

γ angle

83.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4MnFe2O7

8.00 · 28.6%

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

Energy & Stability

Energy above hull

0.0921

eV/atom

Formation energy

-2.0112

eV/atom

Corrected total energy

-193.2282

Raw total energy

-169.1024

Electronic Structure

Indirect band gap

1.0945

Direct band gap

1.2305

DOS at Fermi level

-0.0141

Total magnetisation

19.9996

μB

Additional Information

Prototype ID

AB2C4D7_10_spg1

Decomposition

LiFeO2 Li2MnO3

Computed at

2024-12-03 10:18:59

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: agm020105593).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020105593
data_agm020105593
_cell_length_a     5.06027
_cell_length_b     6.57709
_cell_length_c     7.83335
_cell_angle_alpha  86.00684
_cell_angle_beta   77.54324
_cell_angle_gamma  83.14266
_cell_volume       252.49065
_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 0.79735 0.43617 0.91966 1.00000
  Li2 Li 0.91148 0.14545 0.64052 1.00000
  Li3 Li 0.65406 0.70940 0.22186 1.00000
  Li4 Li 0.48665 0.99366 0.50850 1.00000
  Li5 Li 0.33513 0.29443 0.77849 1.00000
  Li6 Li 0.22292 0.56722 0.06675 1.00000
  Li7 Li 0.08359 0.85574 0.36905 1.00000
  Li8 Li 0.14240 0.71322 0.71275 1.00000
  Mn1 Mn 0.00484 0.99895 0.99643 1.00000
  Mn2 Mn 0.57361 0.85449 0.85529 1.00000
  Fe1 Fe 0.28124 0.43383 0.43600 1.00000
  Fe2 Fe 0.43158 0.14221 0.13944 1.00000
  Fe3 Fe 0.70902 0.57364 0.57625 1.00000
  Fe4 Fe 0.85627 0.28482 0.28519 1.00000
  O1 O 0.68804 0.12075 0.90730 1.00000
  O2 O 0.79517 0.85585 0.62681 1.00000
  O3 O 0.54462 0.40351 0.18439 1.00000
  O4 O 0.40190 0.70415 0.46205 1.00000
  O5 O 0.25604 0.99104 0.77509 1.00000
  O6 O 0.11997 0.26341 0.03556 1.00000
  O7 O 0.96540 0.55671 0.32502 1.00000
  O8 O 0.87578 0.74305 0.96498 1.00000
  O9 O 0.02795 0.42841 0.66744 1.00000
  O10 O 0.75839 0.01721 0.22911 1.00000
  O11 O 0.59783 0.29331 0.53350 1.00000
  O12 O 0.47951 0.59191 0.82437 1.00000
  O13 O 0.31873 0.87508 0.08889 1.00000
  O14 O 0.18053 0.15239 0.36930 1.00000

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