Mg3ZrO4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1030618 · Space group: Pm-3m (#221)
Basic Information
Formula
Mg3ZrO4
MP-ID
mp-1030618
Elements
3
Sites
8
Density
4.3023
g/cm³
Volume
88.05
ų
Cell a
4.4488
Å
Cell b
4.4488
Å
Cell c
4.4488
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.96 | 4.4488 | 53.1 | (1,0,0) |
| 28.37 | 3.1458 | 44.2 | (1,1,0) |
| 34.93 | 2.5685 | 39.8 | (1,1,1) |
| 40.56 | 2.2244 | 100.0 | (2,0,0) |
| 45.60 | 1.9896 | 23.5 | (2,1,0) |
| 50.23 | 1.8162 | 17.6 | (2,1,1) |
| 58.70 | 1.5729 | 59.8 | (2,2,0) |
| 62.65 | 1.4830 | 11.1 | (3,0,0) |
| 66.46 | 1.4069 | 7.4 | (3,1,0) |
| 70.16 | 1.3414 | 19.3 | (3,1,1) |
| 73.78 | 1.2843 | 18.6 | (2,2,2) |
| 77.33 | 1.2339 | 4.8 | (3,2,0) |
| 80.84 | 1.1890 | 8.5 | (3,2,1) |
| 87.76 | 1.1122 | 8.5 | (4,0,0) |
Energy Properties
Formation Energy/atom
-2.64910
eV/atom
Energy/atom
-6.80297
eV/atom
Energy above Hull
0.3563
eV/atom
Uncorrected Energy
-6.4595
eV/atom
Volume/atom
11.01
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0800
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000910
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
4.6048
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.455%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0625
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.125
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
0.330
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1030618
Reference Citation
The crystal structure and related material properties of Mg3ZrO4 were obtained from the Materials Project database (MP-ID: mp-1030618, 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_Mg3ZrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44883801
_cell_length_b 4.44883801
_cell_length_c 4.44883801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3ZrO4
_chemical_formula_sum 'Mg3 Zr1 O4'
_cell_volume 88.05211210
_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
Mg Mg0 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr3 1 0.00000000 0.00000000 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
