Li4Mn2Fe3Sb3O16
High-Entropy Materials HEAMP-ID: mp-774898 · Space group: Cm (#8)
Basic Information
Formula
Li4Mn2Fe3Sb3O16
MP-ID
mp-774898
Elements
5
Sites
28
Density
4.7173
g/cm³
Volume
326.12
ų
Cell a
6.1549
Å
Cell b
6.1549
Å
Cell c
9.9249
Å
α Angle
89.98
°
β Angle
89.98
°
γ Angle
60.15
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 8.91 | 9.9249 | 5.6 | (0,0,0,1) |
| 16.61 | 5.3386 | 4.6 | (1,0,-1,0) |
| 16.64 | 5.3261 | 14.6 | (1,1,-2,0) |
| 17.87 | 4.9625 | 100.0 | (0,0,0,2) |
| 18.87 | 4.7020 | 35.3 | (1,0,-1,1) |
| 18.88 | 4.7012 | 19.4 | (1,0,-1,-1) |
| 18.91 | 4.6939 | 27.9 | (1,1,-2,1) |
| 18.91 | 4.6922 | 8.8 | (1,1,-2,-1) |
| 24.49 | 3.6351 | 11.6 | (1,0,-1,2) |
| 24.49 | 3.6343 | 8.1 | (1,0,-1,-2) |
| 24.51 | 3.6315 | 9.9 | (1,1,-2,2) |
| 24.52 | 3.6300 | 9.9 | (1,1,-2,-2) |
| 26.95 | 3.3083 | 1.0 | (0,0,0,3) |
| 30.34 | 2.9457 | 9.3 | (1,-1,0,1) |
| 31.82 | 2.8124 | 8.9 | (1,0,-1,3) |
| 31.82 | 2.8119 | 13.0 | (1,0,-1,-3) |
| 31.84 | 2.8108 | 4.5 | (1,1,-2,3) |
| 31.85 | 2.8098 | 7.3 | (1,1,-2,-3) |
| 33.57 | 2.6693 | 12.6 | (2,0,-2,0) |
| 33.65 | 2.6631 | 7.3 | (2,2,-4,0) |
| 34.23 | 2.6198 | 16.1 | (1,-1,0,2) |
| 34.28 | 2.6158 | 15.2 | (2,1,-3,2) |
| 34.29 | 2.6149 | 16.0 | (2,1,-3,-2) |
| 34.80 | 2.5778 | 27.2 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
-1.95344
eV/atom
Energy/atom
-7.05787
eV/atom
Energy above Hull
0.0703
eV/atom
Uncorrected Energy
-6.3045
eV/atom
Volume/atom
11.65
ų
c/a Ratio
1.6125
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
24.4542
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.074990
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2649
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5164
J/mol·K
Ω Parameter
1.2759
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.602%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9756
smaller = more stable mixing
VEC
4.321
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.084
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7859
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-774898
Reference Citation
The crystal structure and related material properties of Li4Mn2Fe3Sb3O16 were obtained from the Materials Project database (MP-ID: mp-774898, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Li4Mn2Fe3Sb3O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15487060
_cell_length_b 6.15487060
_cell_length_c 9.92492290
_cell_angle_alpha 89.97889864
_cell_angle_beta 89.97889864
_cell_angle_gamma 60.15499204
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn2Fe3Sb3O16
_chemical_formula_sum 'Li4 Mn2 Fe3 Sb3 O16'
_cell_volume 326.11573403
_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 0.66139000 0.66139000 0.11877100 1.0
Li Li1 1 0.99031600 0.99031600 0.00545400 1.0
Li Li2 1 0.99427200 0.99427200 0.49807900 1.0
Li Li3 1 0.32527300 0.32527300 0.60377200 1.0
Mn Mn4 1 0.67449100 0.67449100 0.49806300 1.0
Mn Mn5 1 0.34578200 0.34578200 0.01708300 1.0
Fe Fe6 1 0.83347600 0.83347600 0.78368000 1.0
Fe Fe7 1 0.16440400 0.66447400 0.28613900 1.0
Fe Fe8 1 0.66447400 0.16440400 0.28613900 1.0
Sb Sb9 1 0.34094500 0.83281900 0.78546100 1.0
Sb Sb10 1 0.83281900 0.34094500 0.78546100 1.0
Sb Sb11 1 0.16868100 0.16868100 0.28360300 1.0
O O12 1 0.31269300 0.84877700 0.39390500 1.0
O O13 1 0.51414000 0.51414000 0.66815000 1.0
O O14 1 0.65832000 0.65832000 0.90103800 1.0
O O15 1 0.01108600 0.01108600 0.68138800 1.0
O O16 1 0.00239000 0.00239000 0.18510400 1.0
O O17 1 0.84877700 0.31269300 0.39390500 1.0
O O18 1 0.50242800 0.97021200 0.66998700 1.0
O O19 1 0.97021200 0.50242800 0.66998700 1.0
O O20 1 0.16039000 0.16039000 0.90164500 1.0
O O21 1 0.84365700 0.84365700 0.39311400 1.0
O O22 1 0.03190200 0.47819200 0.16586400 1.0
O O23 1 0.47819200 0.03190200 0.16586400 1.0
O O24 1 0.32956900 0.32956900 0.39517700 1.0
O O25 1 0.17331400 0.68814800 0.89686300 1.0
O O26 1 0.47581500 0.47581500 0.16223100 1.0
O O27 1 0.68814800 0.17331400 0.89686300 1.0
