Li4Fe3O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-775127 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li4Fe3O8

MP-ID

mp-775127

Elements

Sites

Density

3.5514

g/cm³

Volume

151.16

Å³

Cell a

6.1419

Cell b

6.1419

Cell c

6.1419

α Angle

56.65

β Angle

56.65

γ Angle

56.65

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.26	5.1380	100.0	(1,1,1)
18.50	4.7970	22.1	(1,0,0)
21.04	4.2226	12.3	(1,1,0)
29.16	3.0630	7.2	(2,1,1)
30.68	2.9143	1.6	(1,0,-1)
34.08	2.6309	3.6	(2,2,1)
34.93	2.5690	2.3	(2,2,2)
35.41	2.5349	11.2	(2,1,0)
36.06	2.4907	22.1	(1,-1,1)
36.06	2.4907	11.1	(1,1,-1)
37.50	2.3985	3.2	(2,0,0)
42.83	2.1113	58.4	(2,2,0)
44.91	2.0183	1.2	(3,2,2)
46.50	1.9529	8.3	(3,1,1)
47.16	1.9271	1.3	(3,1,2)
49.20	1.8520	1.4	(2,1,-1)
53.50	1.7127	1.1	(3,3,3)
53.60	1.7098	1.8	(3,1,0)
55.37	1.6592	18.0	(3,3,1)
56.74	1.6223	2.8	(3,2,0)
57.65	1.5990	2.0	(2,-1,2)
60.45	1.5315	5.9	(2,2,4)
60.45	1.5315	11.8	(4,2,2)
63.88	1.4572	5.6	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.72497

eV/atom

Energy/atom

-6.56693

eV/atom

Energy above Hull

0.0669

eV/atom

Uncorrected Energy

-5.7493

eV/atom

Volume/atom

10.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9971

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.079360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0096

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3939

J/mol·K

Ω Parameter

2.0162

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.243%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0843

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.133

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9190

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.452

Family

O-rich Multi-Component

Matrix Element

O · 0.533

Related Tasks

Related computation task IDs (2)

aaabwbyg aaadxfag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775127

Reference Citation

The crystal structure and related material properties of Li4Fe3O8 were obtained from the Materials Project database (MP-ID: mp-775127, 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…

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Raw CIF Data

# generated using pymatgen
data_Li4Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14188344
_cell_length_b   6.14188344
_cell_length_c   6.14188386
_cell_angle_alpha   56.65306986
_cell_angle_beta   56.65306986
_cell_angle_gamma   56.65307683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3O8
_chemical_formula_sum   'Li4 Fe3 O8'
_cell_volume   151.16415836
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.64016400  0.64016400  0.64016400  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.35983600  0.35983600  0.35983600  1.0
  Fe  Fe4  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe5  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.00000000  0.50000000  0.00000000  1.0
  O  O7  1  0.76066700  0.76066700  0.76066700  1.0
  O  O8  1  0.25462900  0.25462900  0.78085800  1.0
  O  O9  1  0.78085800  0.25462900  0.25462900  1.0
  O  O10  1  0.25462900  0.78085800  0.25462900  1.0
  O  O11  1  0.23933300  0.23933300  0.23933300  1.0
  O  O12  1  0.74537100  0.74537100  0.21914200  1.0
  O  O13  1  0.21914200  0.74537100  0.74537100  1.0
  O  O14  1  0.74537100  0.21914200  0.74537100  1.0

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