MgMn2O4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1040921 · Space group: Cm (#8)
Basic Information
Formula
MgMn2O4
MP-ID
mp-1040921
Elements
3
Sites
42
Density
4.1367
g/cm³
Volume
477.31
ų
Cell a
6.2209
Å
Cell b
6.2209
Å
Cell c
14.9083
Å
α Angle
84.91
°
β Angle
84.91
°
γ Angle
56.26
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.24 | 5.4584 | 1.6 | (1,1,0) |
| 16.73 | 5.2981 | 1.5 | (1,1,1) |
| 17.16 | 5.1669 | 5.4 | (1,0,0) |
| 17.87 | 4.9635 | 37.7 | (1,1,-1) |
| 17.91 | 4.9531 | 73.6 | (1,0,1) |
| 17.94 | 4.9443 | 67.7 | (0,0,3) |
| 18.45 | 4.8088 | 3.5 | (1,0,-1) |
| 20.48 | 4.3374 | 3.9 | (1,0,2) |
| 21.16 | 4.1993 | 2.9 | (1,1,-2) |
| 21.42 | 4.1480 | 1.7 | (1,0,-2) |
| 24.32 | 3.6603 | 3.0 | (1,0,3) |
| 25.49 | 3.4939 | 1.7 | (1,1,-3) |
| 28.87 | 3.0922 | 12.4 | (2,1,0) |
| 28.96 | 3.0829 | 23.5 | (1,0,4) |
| 30.47 | 2.9334 | 10.6 | (1,1,-4) |
| 30.48 | 2.9328 | 5.7 | (1,-1,0) |
| 32.76 | 2.7335 | 46.5 | (2,2,1) |
| 32.82 | 2.7286 | 68.4 | (2,1,3) |
| 32.88 | 2.7239 | 33.5 | (1,1,5) |
| 33.84 | 2.6490 | 1.2 | (2,2,2) |
| 34.13 | 2.6272 | 1.1 | (1,0,5) |
| 34.72 | 2.5835 | 1.2 | (2,0,0) |
| 34.97 | 2.5659 | 1.0 | (2,0,1) |
| 35.53 | 2.5265 | 46.7 | (2,1,-3) |
Energy Properties
Formation Energy/atom
-2.31176
eV/atom
Energy/atom
-7.98981
eV/atom
Energy above Hull
0.0252
eV/atom
Uncorrected Energy
-7.1207
eV/atom
Volume/atom
11.36
ų
c/a Ratio
2.3965
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
48.0035
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.100570
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
2.4219
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.729%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9777
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.959
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.545
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1040921
Reference Citation
The crystal structure and related material properties of MgMn2O4 were obtained from the Materials Project database (MP-ID: mp-1040921, 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_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22088859
_cell_length_b 6.22088859
_cell_length_c 14.90828348
_cell_angle_alpha 84.91495863
_cell_angle_beta 84.91495863
_cell_angle_gamma 56.25527228
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2O4
_chemical_formula_sum 'Mg6 Mn12 O24'
_cell_volume 477.31052492
_cell_formula_units_Z 6
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 0.16836500 0.16836500 0.95381700 1.0
Mg Mg1 1 0.50060400 0.50060400 0.62465800 1.0
Mg Mg2 1 0.50072400 0.50072400 0.99818800 1.0
Mg Mg3 1 0.83049700 0.83049700 0.29030000 1.0
Mg Mg4 1 0.16842800 0.16842800 0.71050400 1.0
Mg Mg5 1 0.49985900 0.49985900 0.37573900 1.0
Mn Mn6 1 0.17217100 0.67123800 0.83443800 1.0
Mn Mn7 1 0.66830800 0.66830800 0.83330900 1.0
Mn Mn8 1 0.50021500 0.00042600 0.50022600 1.0
Mn Mn9 1 0.67123800 0.17217100 0.83443800 1.0
Mn Mn10 1 0.83527300 0.83527300 0.66735700 1.0
Mn Mn11 1 0.00006700 0.00006700 0.50043100 1.0
Mn Mn12 1 0.82933400 0.32769700 0.16536800 1.0
Mn Mn13 1 0.00042600 0.50021500 0.50022600 1.0
Mn Mn14 1 0.32769700 0.82933400 0.16536800 1.0
Mn Mn15 1 0.16415200 0.16415200 0.33341600 1.0
Mn Mn16 1 0.33131800 0.33131800 0.16778200 1.0
Mn Mn17 1 0.83320000 0.83320000 0.04493800 1.0
O O18 1 0.34996600 0.34996600 0.91168400 1.0
O O19 1 0.49688400 0.49688400 0.75873600 1.0
O O20 1 0.35316000 0.81463500 0.90907600 1.0
O O21 1 0.81463500 0.35316000 0.90907600 1.0
O O22 1 0.53111700 0.98116900 0.75098500 1.0
O O23 1 0.67754700 0.67754700 0.57581700 1.0
O O24 1 0.98116900 0.53111700 0.75098500 1.0
O O25 1 0.83885500 0.83885500 0.90645900 1.0
O O26 1 0.69049300 0.14030500 0.58192800 1.0
O O27 1 0.82577500 0.82577500 0.42533600 1.0
O O28 1 0.98997600 0.98997500 0.75679700 1.0
O O29 1 0.14030500 0.69049300 0.58192800 1.0
O O30 1 0.86003400 0.30948300 0.41809100 1.0
O O31 1 0.00906600 0.00906600 0.24308300 1.0
O O32 1 0.30948300 0.86003400 0.41809100 1.0
O O33 1 0.17445500 0.17445500 0.57474800 1.0
O O34 1 0.15874900 0.15874900 0.09181800 1.0
O O35 1 0.01595400 0.46796800 0.24845600 1.0
O O36 1 0.32263100 0.32263100 0.42380000 1.0
O O37 1 0.46796800 0.01595400 0.24845600 1.0
O O38 1 0.19089600 0.64715000 0.09177300 1.0
O O39 1 0.50502800 0.50502800 0.24113500 1.0
O O40 1 0.64715000 0.19089600 0.09177300 1.0
O O41 1 0.64860600 0.64860600 0.08908900 1.0
