YMg3O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1024046 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

YMg3O4

MP-ID

mp-1024046

Elements

Sites

Density

3.9874

g/cm³

Volume

94.04

Å³

Cell a

4.5475

Cell b

4.5475

Cell c

4.5475

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 15)

2θ	d (Å)	I	hkl
19.52	4.5475	49.5	(1,0,0)
27.74	3.2156	41.4	(1,1,0)
34.15	2.6255	38.2	(1,1,1)
39.64	2.2738	100.0	(2,0,0)
44.55	2.0337	22.1	(2,1,0)
49.07	1.8565	16.6	(2,1,1)
57.30	1.6078	60.5	(2,2,0)
61.14	1.5158	10.6	(3,0,0)
64.84	1.4380	7.0	(3,1,0)
68.42	1.3711	18.9	(3,1,1)
71.93	1.3128	18.7	(2,2,2)
75.36	1.2613	4.5	(3,2,0)
78.74	1.2154	8.0	(3,2,1)
85.39	1.1369	8.4	(4,0,0)
88.69	1.1029	6.2	(3,2,2)

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Energy Properties

Formation Energy/atom

-2.79916

eV/atom

Energy/atom

-6.69820

eV/atom

Energy above Hull

0.3354

eV/atom

Uncorrected Energy

-6.3547

eV/atom

Volume/atom

11.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

1.6158

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.983%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0766

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 (1)

aaacggwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024046

Reference Citation

The crystal structure and related material properties of YMg3O4 were obtained from the Materials Project database (MP-ID: mp-1024046, 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_YMg3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54749711
_cell_length_b   4.54749711
_cell_length_c   4.54749711
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg3O4
_chemical_formula_sum   'Y1 Mg3 O4'
_cell_volume   94.04101225
_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
  Y  Y0  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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