MgMn3O6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016144 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgMn3O6

MP-ID

mp-1016144

Elements

Sites

Density

4.4377

g/cm³

Volume

106.69

Å³

Cell a

7.1742

Cell b

7.1742

Cell c

5.1650

α Angle

84.70

β Angle

84.70

γ Angle

23.77

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.67	6.9891	6.5	(1,1,0)
17.25	5.1420	16.5	(0,0,1)
20.45	4.3420	44.2	(1,1,1)
22.41	3.9670	86.8	(1,1,-1)
25.49	3.4945	19.3	(2,2,0)
29.52	3.0261	100.0	(2,2,1)
30.93	2.8915	2.8	(1,0,0)
32.30	2.7712	44.5	(2,2,-1)
34.90	2.5710	42.0	(0,0,2)
35.31	2.5417	63.0	(1,0,1)
35.93	2.4996	21.4	(1,0,-1)
35.99	2.4957	66.9	(2,1,0)
36.07	2.4903	4.5	(1,1,2)
38.43	2.3424	1.1	(1,1,-2)
38.65	2.3297	8.7	(3,3,0)
39.32	2.2912	1.3	(2,1,1)
40.99	2.2019	68.8	(2,1,-1)
41.60	2.1710	31.0	(2,2,2)
44.62	2.0310	18.9	(3,2,0)
45.74	1.9835	4.8	(2,2,-2)
46.96	1.9348	11.7	(3,2,1)
49.36	1.8462	32.6	(3,2,-1)
49.60	1.8378	19.0	(2,1,2)
50.31	1.8136	23.8	(3,3,2)

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Energy Properties

Formation Energy/atom

-2.10515

eV/atom

Energy/atom

-7.98558

eV/atom

Energy above Hull

0.0847

eV/atom

Uncorrected Energy

-7.0730

eV/atom

Volume/atom

10.67

Å³

c/a Ratio

0.7199

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.103100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

3.0115

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.127%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9576

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.440

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.535

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaacfvfx aaadyhjz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016144

Reference Citation

The crystal structure and related material properties of MgMn3O6 were obtained from the Materials Project database (MP-ID: mp-1016144, 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_MgMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17422699
_cell_length_b   7.17422699
_cell_length_c   5.16503513
_cell_angle_alpha   84.70120984
_cell_angle_beta   84.70120984
_cell_angle_gamma   23.77338306
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMn3O6
_chemical_formula_sum   'Mg1 Mn3 O6'
_cell_volume   106.68796466
_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  0.19120200  0.19120200  0.94033700  1.0
  Mn  Mn1  1  0.99037100  0.99037100  0.99932200  1.0
  Mn  Mn2  1  0.34928500  0.34928500  0.53334200  1.0
  Mn  Mn3  1  0.64997500  0.64997500  0.45746300  1.0
  O  O4  1  0.09141500  0.09141500  0.66325600  1.0
  O  O5  1  0.91167600  0.91167600  0.34634600  1.0
  O  O6  1  0.42365300  0.42365300  0.85943700  1.0
  O  O7  1  0.58245000  0.58245000  0.11546800  1.0
  O  O8  1  0.22764200  0.22764200  0.29774900  1.0
  O  O9  1  0.76064500  0.76064500  0.71783700  1.0

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