LaMg3O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1030635 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

LaMg3O4

MP-ID

mp-1030635

Elements

Sites

Density

4.2865

g/cm³

Volume

106.85

Å³

Cell a

4.7452

Cell b

4.7452

Cell c

4.7452

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
18.70	4.7452	93.2	(1,0,0)
26.57	3.3554	80.5	(1,1,0)
32.69	2.7397	54.8	(1,1,1)
37.92	2.3726	100.0	(2,0,0)
42.60	2.1221	45.7	(2,1,0)
46.90	1.9372	34.7	(2,1,1)
54.71	1.6777	63.5	(2,2,0)
58.34	1.5817	22.7	(2,2,1)
61.83	1.5006	15.2	(3,1,0)
65.21	1.4307	26.7	(3,1,1)
68.50	1.3698	20.2	(2,2,2)
71.71	1.3161	9.8	(3,2,0)
74.87	1.2682	17.5	(3,2,1)
81.06	1.1863	9.1	(4,0,0)
84.11	1.1509	13.2	(4,1,0)
87.14	1.1185	9.2	(4,1,1)

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Energy Properties

Formation Energy/atom

-2.63959

eV/atom

Energy/atom

-6.34200

eV/atom

Energy above Hull

0.4706

eV/atom

Uncorrected Energy

-5.9985

eV/atom

Volume/atom

13.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

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

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

1.4112

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.455%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0931

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.330

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaacgqpv aaacgqql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030635

Reference Citation

The crystal structure and related material properties of LaMg3O4 were obtained from the Materials Project database (MP-ID: mp-1030635, 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_LaMg3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74523422
_cell_length_b   4.74523422
_cell_length_c   4.74523422
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg3O4
_chemical_formula_sum   'La1 Mg3 O4'
_cell_volume   106.84961481
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.50000000  0.50000000  0.00000000  1.0
  O  O4  1  0.50000000  0.00000000  0.00000000  1.0
  O  O5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.00000000  0.00000000  0.50000000  1.0
  O  O7  1  0.00000000  0.50000000  0.00000000  1.0

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