LiAlFeO4

High-Entropy Materials HEA

MP-ID: mp-772390 · Space group: P4_322 (#95)

Materials Project API

Basic Information

Formula

LiAlFeO4

MP-ID

mp-772390

Elements

Sites

Density

3.7159

g/cm³

Volume

274.86

Å³

Cell a

5.7052

Cell b

5.7052

Cell c

8.4444

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_322

Point Group

422

Crystal System

Tetragonal

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
15.53	5.7052	100.0	(1,0,0)
15.53	5.7052	100.0	(0,1,0)
18.77	4.7274	14.7	(1,0,1)
18.77	4.7274	14.7	(0,1,1)
18.77	4.7274	14.7	(1,0,-1)
18.77	4.7274	14.7	(0,1,-1)
22.03	4.0342	2.0	(1,-1,0)
22.03	4.0342	2.0	(1,1,0)
24.45	3.6401	60.4	(1,-1,-1)
24.45	3.6401	60.4	(1,-1,1)
24.45	3.6401	60.4	(1,1,1)
24.45	3.6401	60.4	(1,1,-1)
26.26	3.3939	77.2	(1,0,2)
26.26	3.3939	38.6	(1,0,-2)
26.26	3.3939	38.6	(0,1,-2)
30.65	2.9168	33.0	(1,1,2)
30.65	2.9168	16.5	(1,-1,2)
30.65	2.9168	16.5	(1,1,-2)
31.36	2.8526	13.8	(2,0,0)
31.36	2.8526	13.8	(0,2,0)
33.15	2.7026	1.1	(2,0,1)
33.15	2.7026	2.2	(2,0,-1)
33.15	2.7026	1.1	(0,2,-1)
35.17	2.5514	12.9	(2,-1,0)

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Energy Properties

Formation Energy/atom

-2.27218

eV/atom

Energy/atom

-7.11737

eV/atom

Energy above Hull

0.1080

eV/atom

Uncorrected Energy

-6.4025

eV/atom

Volume/atom

9.82

Å³

c/a Ratio

1.4801

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0238

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058300

μB/Å³

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

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

11.4732

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.759%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0014

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.408

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgsq aaadqoiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772390

Reference Citation

The crystal structure and related material properties of LiAlFeO4 were obtained from the Materials Project database (MP-ID: mp-772390, 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_LiAlFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70518800
_cell_length_b   5.70517600
_cell_length_c   8.44437100
_cell_angle_alpha   89.99978775
_cell_angle_beta   89.99984502
_cell_angle_gamma   90.00018077
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlFeO4
_chemical_formula_sum   'Li4 Al4 Fe4 O16'
_cell_volume   274.85669007
_cell_formula_units_Z   4
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  0.00000400  0.23328300  0.99999700  1.0
  Li  Li1  1  0.00000100  0.76671300  0.49999900  1.0
  Li  Li2  1  0.23330000  0.00000000  0.24999900  1.0
  Li  Li3  1  0.76671100  0.00000100  0.75000000  1.0
  Al  Al4  1  0.26311800  0.26312700  0.62499800  1.0
  Al  Al5  1  0.26311700  0.73688000  0.87500100  1.0
  Al  Al6  1  0.73686400  0.26312800  0.37500000  1.0
  Al  Al7  1  0.73686700  0.73688000  0.12500100  1.0
  Fe  Fe8  1  0.23203800  0.50000200  0.25002000  1.0
  Fe  Fe9  1  0.49999500  0.23199200  0.00002300  1.0
  Fe  Fe10  1  0.49999600  0.76797300  0.49998800  1.0
  Fe  Fe11  1  0.76801100  0.50001600  0.74997700  1.0
  O  O12  1  0.00172800  0.26496600  0.26066500  1.0
  O  O13  1  0.00172600  0.73503500  0.23933800  1.0
  O  O14  1  0.26497200  0.00173100  0.98933900  1.0
  O  O15  1  0.26497100  0.99826700  0.51066000  1.0
  O  O16  1  0.26432400  0.48601400  0.00649600  1.0
  O  O17  1  0.26432000  0.51398500  0.49350800  1.0
  O  O18  1  0.48601200  0.26432200  0.24350700  1.0
  O  O19  1  0.48601100  0.73567700  0.25649400  1.0
  O  O20  1  0.51398500  0.26432400  0.75649600  1.0
  O  O21  1  0.51398300  0.73568000  0.74350400  1.0
  O  O22  1  0.73567500  0.51398800  0.50649200  1.0
  O  O23  1  0.73567900  0.48601200  0.99350300  1.0
  O  O24  1  0.73503000  0.00173400  0.01066200  1.0
  O  O25  1  0.73503000  0.99826500  0.48933700  1.0
  O  O26  1  0.99826400  0.26497100  0.73933500  1.0
  O  O27  1  0.99826800  0.73503200  0.76066300  1.0

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