Li12Mn2Fe3O16
High-Entropy Materials HEAMP-ID: mp-767746 · Space group: P1 (#1)
Basic Information
Formula
Li12Mn2Fe3O16
MP-ID
mp-767746
Elements
4
Sites
33
Density
3.5268
g/cm³
Volume
290.36
ų
Cell a
5.8172
Å
Cell b
5.8586
Å
Cell c
9.7353
Å
α Angle
91.62
°
β Angle
89.72
°
γ Angle
118.89
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.09 | 9.7309 | 30.3 | (0,0,1) |
| 17.30 | 5.1272 | 58.0 | (0,1,0) |
| 17.41 | 5.0929 | 10.5 | (1,0,0) |
| 17.65 | 5.0262 | 8.3 | (1,-1,0) |
| 18.23 | 4.8655 | 7.9 | (0,0,2) |
| 19.33 | 4.5924 | 100.0 | (0,1,-1) |
| 19.59 | 4.5309 | 31.2 | (1,0,-1) |
| 19.72 | 4.5009 | 35.0 | (1,-1,1) |
| 19.76 | 4.4938 | 14.2 | (1,0,1) |
| 19.81 | 4.4818 | 1.4 | (0,1,1) |
| 20.04 | 4.4313 | 14.5 | (1,-1,-1) |
| 24.85 | 3.5826 | 26.5 | (0,1,-2) |
| 25.19 | 3.5358 | 14.1 | (1,0,-2) |
| 25.23 | 3.5297 | 11.6 | (1,-1,2) |
| 25.44 | 3.5006 | 10.1 | (1,0,2) |
| 25.61 | 3.4784 | 30.1 | (0,1,2) |
| 25.73 | 3.4630 | 8.7 | (1,-1,-2) |
| 27.50 | 3.2436 | 5.1 | (0,0,3) |
| 30.12 | 2.9669 | 1.8 | (1,1,0) |
| 30.54 | 2.9274 | 1.9 | (1,-2,0) |
| 30.74 | 2.9082 | 1.9 | (2,-1,0) |
| 31.73 | 2.8199 | 3.6 | (1,1,1) |
| 32.07 | 2.7905 | 12.7 | (2,-1,1) |
| 32.17 | 2.7824 | 15.5 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-1.91215
eV/atom
Energy/atom
-6.33059
eV/atom
Energy above Hull
0.0936
eV/atom
Uncorrected Energy
-5.6913
eV/atom
Volume/atom
8.80
ų
c/a Ratio
1.6736
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
18.0013
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.062000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.485
Element Family
Metalloid-Nonmetal
Solute Fraction
0.515
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1067
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2014
J/mol·K
Ω Parameter
3.4947
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.577%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1479
smaller = more stable mixing
VEC
3.455
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.180
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7983
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-767746
Reference Citation
The crystal structure and related material properties of Li12Mn2Fe3O16 were obtained from the Materials Project database (MP-ID: mp-767746, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Li12Mn2Fe3O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81716500
_cell_length_b 5.85858233
_cell_length_c 9.73529637
_cell_angle_alpha 91.61792386
_cell_angle_beta 89.71965537
_cell_angle_gamma 118.89135814
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li12Mn2Fe3O16
_chemical_formula_sum 'Li12 Mn2 Fe3 O16'
_cell_volume 290.35742153
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.84979900 0.69569900 0.04087800 1.0
Li Li1 1 0.98836600 0.01669000 0.48721000 1.0
Li Li2 1 0.79321300 0.13951400 0.76848900 1.0
Li Li3 1 0.18118000 0.36171700 0.26372400 1.0
Li Li4 1 0.19364700 0.41858900 0.51750400 1.0
Li Li5 1 0.84606100 0.18457600 0.02302500 1.0
Li Li6 1 0.31504300 0.14666000 0.77094100 1.0
Li Li7 1 0.29200000 0.61238400 0.76708200 1.0
Li Li8 1 0.36164500 0.19099400 0.02201500 1.0
Li Li9 1 0.61139800 0.79493900 0.55887900 1.0
Li Li10 1 0.68548100 0.36267500 0.25465800 1.0
Li Li11 1 0.16005100 0.80384000 0.55964600 1.0
Mn Mn12 1 0.63590500 0.30335500 0.53014000 1.0
Mn Mn13 1 0.33759900 0.67557100 0.01867300 1.0
Fe Fe14 1 0.66153200 0.84750100 0.27823100 1.0
Fe Fe15 1 0.81711300 0.65393000 0.78449600 1.0
Fe Fe16 1 0.17060000 0.85079700 0.28034900 1.0
O O17 1 0.81247600 0.17266800 0.40422600 1.0
O O18 1 0.18716300 0.36386500 0.92128800 1.0
O O19 1 0.49469000 0.01652200 0.63860300 1.0
O O20 1 0.51048800 0.55012600 0.14876700 1.0
O O21 1 0.32467900 0.16910600 0.40789300 1.0
O O22 1 0.65103200 0.82184800 0.90397800 1.0
O O23 1 0.68574200 0.36799700 0.89450800 1.0
O O24 1 0.95160700 0.47356300 0.64539300 1.0
O O25 1 0.33222900 0.69679400 0.38757300 1.0
O O26 1 0.03911600 0.55355400 0.14984900 1.0
O O27 1 0.48722100 0.47311300 0.64615500 1.0
O O28 1 0.17044200 0.81854900 0.90247600 1.0
O O29 1 0.82343300 0.67634100 0.39951700 1.0
O O30 1 0.49673000 0.00129800 0.14835700 1.0
O O31 1 0.95825700 0.94316000 0.67502300 1.0
O O32 1 0.99890500 0.00290700 0.18070000 1.0
