NaMg3O4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1024037 · Space group: Pm-3m (#221)
Basic Information
Formula
NaMg3O4
MP-ID
mp-1024037
Elements
3
Sites
8
Density
3.2175
g/cm³
Volume
82.53
ų
Cell a
4.3538
Å
Cell b
4.3538
Å
Cell c
4.3538
Å
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
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 35.72 | 2.5136 | 9.4 | (1,1,1) |
| 41.48 | 2.1769 | 100.0 | (2,0,0) |
| 60.11 | 1.5393 | 56.2 | (2,2,0) |
| 71.93 | 1.3127 | 6.5 | (3,1,1) |
| 75.67 | 1.2568 | 16.7 | (2,2,2) |
Energy Properties
Formation Energy/atom
-2.44655
eV/atom
Energy/atom
-5.69967
eV/atom
Energy above Hull
0.1567
eV/atom
Uncorrected Energy
-5.3562
eV/atom
Volume/atom
10.32
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.012120
μB/ų
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
5.6233
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.542%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1186
smaller = more stable mixing
VEC
2.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.605
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.406
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1024037
Reference Citation
The crystal structure and related material properties of NaMg3O4 were obtained from the Materials Project database (MP-ID: mp-1024037, 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_NaMg3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35375365
_cell_length_b 4.35375365
_cell_length_c 4.35375365
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg3O4
_chemical_formula_sum 'Na1 Mg3 O4'
_cell_volume 82.52614425
_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
Na Na0 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
