Basic Information
Formula
Mg3CrO4
MP-ID
mp-1024044
Elements
3
Sites
8
Density
3.9042
g/cm³
Volume
80.35
ų
Cell a
4.3151
Å
Cell b
4.3151
Å
Cell c
4.3151
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.58 | 4.3151 | 14.5 | (1,0,0) |
| 29.27 | 3.0512 | 11.8 | (1,1,0) |
| 36.05 | 2.4913 | 23.0 | (1,1,1) |
| 41.87 | 2.1575 | 100.0 | (2,0,0) |
| 47.09 | 1.9298 | 5.4 | (2,1,0) |
| 51.90 | 1.7616 | 3.8 | (2,1,1) |
| 60.71 | 1.5256 | 56.3 | (2,2,0) |
| 64.82 | 1.4384 | 2.2 | (2,2,1) |
| 68.80 | 1.3646 | 1.4 | (3,1,0) |
| 72.67 | 1.3011 | 11.4 | (3,1,1) |
| 76.47 | 1.2457 | 16.9 | (2,2,2) |
| 83.90 | 1.1533 | 1.6 | (3,2,1) |
Energy Properties
Formation Energy/atom
-2.67456
eV/atom
Energy/atom
-6.96659
eV/atom
Energy above Hull
0.1178
eV/atom
Uncorrected Energy
-6.3732
eV/atom
Volume/atom
10.04
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
4.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.049780
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
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
2.7164
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.370%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0269
smaller = more stable mixing
VEC
3.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.926
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1024044
Reference Citation
The crystal structure and related material properties of Mg3CrO4 were obtained from the Materials Project database (MP-ID: mp-1024044, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31507853
_cell_length_b 4.31507853
_cell_length_c 4.31507853
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3CrO4
_chemical_formula_sum 'Mg3 Cr1 O4'
_cell_volume 80.34634246
_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
Cr Cr3 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
