Li4Nb(FeO4)3

High-Entropy Materials HEA

MP-ID: mp-774238 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Li4Nb(FeO4)3

MP-ID

mp-774238

Elements

Sites

Density

3.8917

g/cm³

Volume

204.89

Å³

Cell a

8.2516

Cell b

4.9440

Cell c

5.0232

α Angle

89.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
10.72	8.2516	1.9	(1,0,0)
17.66	5.0224	1.2	(0,0,1)
17.94	4.9433	1.1	(0,1,0)
20.70	4.2902	34.5	(1,0,1)
20.95	4.2406	100.0	(1,1,0)
21.54	4.1258	5.6	(2,0,0)
27.32	3.2643	1.3	(1,1,1)
27.74	3.2165	1.2	(1,1,-1)
33.27	2.6928	29.7	(2,1,1)
33.62	2.6658	27.2	(2,1,-1)
35.76	2.5112	6.9	(0,0,2)
36.35	2.4716	2.7	(0,2,0)
37.27	2.4125	10.5	(3,0,1)
37.42	2.4035	1.2	(3,1,0)
39.99	2.2548	1.8	(0,1,2)
40.58	2.2233	5.0	(0,1,-2)
41.51	2.1752	8.4	(3,1,1)
41.52	2.1751	9.0	(1,1,2)
41.80	2.1609	3.8	(3,1,-1)
41.91	2.1556	3.6	(1,2,1)
42.09	2.1467	9.0	(1,1,-2)
42.13	2.1451	1.2	(2,0,2)
42.48	2.1280	3.5	(1,2,-1)
42.64	2.1203	2.0	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.76542

eV/atom

Energy/atom

-6.89155

eV/atom

Energy above Hull

0.1438

eV/atom

Uncorrected Energy

-6.1410

eV/atom

Volume/atom

10.24

Å³

c/a Ratio

0.6088

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

11.4050

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0426

smaller = more stable mixing

VEC

4.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.413

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhge aaadxspl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774238

Reference Citation

The crystal structure and related material properties of Li4Nb(FeO4)3 were obtained from the Materials Project database (MP-ID: mp-774238, 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_Li4Nb(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25158400
_cell_length_b   4.94401200
_cell_length_c   5.02317307
_cell_angle_alpha   89.00064407
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb(FeO4)3
_chemical_formula_sum   'Li4 Nb1 Fe3 O12'
_cell_volume   204.89384758
_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  0.70365900  0.00000000  0.00000000  1.0
  Li  Li1  1  0.80513100  0.50000000  0.00000000  1.0
  Li  Li2  1  0.32664800  0.00000000  0.50000000  1.0
  Li  Li3  1  0.20533400  0.50000000  0.50000000  1.0
  Nb  Nb4  1  0.10823900  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.42099800  0.50000000  0.00000000  1.0
  Fe  Fe6  1  0.90708800  0.00000000  0.50000000  1.0
  Fe  Fe7  1  0.60560400  0.50000000  0.50000000  1.0
  O  O8  1  0.26213400  0.25967600  0.14618600  1.0
  O  O9  1  0.58880100  0.30577000  0.18195800  1.0
  O  O10  1  0.91501600  0.19275000  0.18187800  1.0
  O  O11  1  0.43255900  0.69556700  0.31663800  1.0
  O  O12  1  0.07957700  0.79354700  0.33922900  1.0
  O  O13  1  0.75110300  0.75375500  0.34623600  1.0
  O  O14  1  0.75110300  0.24624500  0.65376400  1.0
  O  O15  1  0.07957700  0.20645300  0.66077100  1.0
  O  O16  1  0.43255900  0.30443300  0.68336200  1.0
  O  O17  1  0.91501600  0.80725000  0.81812200  1.0
  O  O18  1  0.58880100  0.69423000  0.81804200  1.0
  O  O19  1  0.26213400  0.74032400  0.85381400  1.0

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