Li5Fe3O8
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-780216 · Space group: P1 (#1)
Basic Information
Formula
Li5Fe3O8
MP-ID
mp-780216
Elements
3
Sites
32
Density
3.7571
g/cm³
Volume
291.91
ų
Cell a
5.8102
Å
Cell b
5.8395
Å
Cell c
9.9042
Å
α Angle
89.92
°
β Angle
91.00
°
γ Angle
119.67
°
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 |
|---|---|---|---|
| 17.48 | 5.0735 | 2.3 | (0,1,0) |
| 17.57 | 5.0472 | 2.5 | (1,0,0) |
| 17.61 | 5.0358 | 3.3 | (1,-1,0) |
| 17.92 | 4.9512 | 100.0 | (0,0,2) |
| 19.59 | 4.5324 | 6.4 | (1,0,-1) |
| 19.59 | 4.5306 | 5.7 | (0,1,-1) |
| 19.69 | 4.5088 | 6.2 | (1,-1,-1) |
| 19.73 | 4.5002 | 5.6 | (0,1,1) |
| 19.87 | 4.4688 | 5.7 | (1,-1,1) |
| 19.90 | 4.4620 | 5.7 | (1,0,1) |
| 25.08 | 3.5502 | 1.2 | (1,-1,-2) |
| 25.37 | 3.5112 | 1.0 | (1,-1,2) |
| 30.55 | 2.9263 | 2.2 | (1,1,0) |
| 30.62 | 2.9196 | 2.2 | (1,-2,0) |
| 30.78 | 2.9046 | 2.1 | (2,-1,0) |
| 32.11 | 2.7873 | 1.3 | (1,0,-3) |
| 32.23 | 2.7774 | 1.3 | (0,1,-3) |
| 32.26 | 2.7747 | 1.1 | (1,-1,-3) |
| 32.48 | 2.7563 | 1.2 | (0,1,3) |
| 32.60 | 2.7468 | 1.2 | (1,-1,3) |
| 32.70 | 2.7384 | 1.2 | (1,0,3) |
| 35.38 | 2.5371 | 1.8 | (1,1,-2) |
| 35.38 | 2.5367 | 2.9 | (0,2,0) |
| 35.56 | 2.5247 | 2.0 | (2,-1,-2) |
Energy Properties
Formation Energy/atom
-1.84427
eV/atom
Energy/atom
-6.50291
eV/atom
Energy above Hull
0.0504
eV/atom
Uncorrected Energy
-5.7364
eV/atom
Volume/atom
9.12
ų
c/a Ratio
1.7046
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
26.0017
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.089070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0239
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5129
J/mol·K
Ω Parameter
1.8479
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.609%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1095
smaller = more stable mixing
VEC
3.813
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.344
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9320
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.450
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-780216
Reference Citation
The crystal structure and related material properties of Li5Fe3O8 were obtained from the Materials Project database (MP-ID: mp-780216, 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_Li5Fe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81015600
_cell_length_b 5.83949963
_cell_length_c 9.90420994
_cell_angle_alpha 89.91760524
_cell_angle_beta 91.00290279
_cell_angle_gamma 119.67490747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe3O8
_chemical_formula_sum 'Li10 Fe6 O16'
_cell_volume 291.90780969
_cell_formula_units_Z 2
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 0.63568800 0.81267900 0.05000900 1.0
Li Li1 1 0.31553400 0.64036000 0.53362500 1.0
Li Li2 1 0.31473300 0.65395000 0.28153100 1.0
Li Li3 1 0.14200800 0.31645600 0.04702800 1.0
Li Li4 1 0.81734200 0.14348800 0.55071400 1.0
Li Li5 1 0.13921600 0.81791400 0.04942300 1.0
Li Li6 1 0.81627800 0.63592700 0.55014100 1.0
Li Li7 1 0.65552300 0.31455900 0.78161700 1.0
Li Li8 1 0.64044200 0.32510100 0.03307800 1.0
Li Li9 1 0.31382900 0.13985100 0.54908900 1.0
Fe Fe10 1 0.81433200 0.15432000 0.28664200 1.0
Fe Fe11 1 0.15584100 0.81449800 0.78756800 1.0
Fe Fe12 1 0.15577500 0.31603800 0.78681600 1.0
Fe Fe13 1 0.31634700 0.15440700 0.28707000 1.0
Fe Fe14 1 0.65482800 0.81447700 0.78701900 1.0
Fe Fe15 1 0.81459600 0.65342600 0.28775500 1.0
O O16 1 0.98744100 0.97543400 0.66706300 1.0
O O17 1 0.66645800 0.82270600 0.39397400 1.0
O O18 1 0.47613400 0.48806400 0.67763400 1.0
O O19 1 0.32050700 0.65337600 0.90985900 1.0
O O20 1 0.13922500 0.30498600 0.39663700 1.0
O O21 1 0.48741600 0.96110300 0.67427700 1.0
O O22 1 0.00267200 0.47595400 0.67493800 1.0
O O23 1 0.83219800 0.14353900 0.89225800 1.0
O O24 1 0.13433800 0.81739000 0.39626900 1.0
O O25 1 0.95953300 0.48239500 0.17625400 1.0
O O26 1 0.49147200 0.00466000 0.17367500 1.0
O O27 1 0.98214300 0.99069300 0.16775700 1.0
O O28 1 0.64605500 0.31427200 0.40953500 1.0
O O29 1 0.81945300 0.66582800 0.89672900 1.0
O O30 1 0.49646100 0.48780400 0.17581100 1.0
O O31 1 0.30759800 0.15577900 0.89724000 1.0
