Mg6MnCrO8

High-Entropy Materials HEA

MP-ID: mp-1032686 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6MnCrO8

MP-ID

mp-1032686

Elements

Sites

Density

3.8801

g/cm³

Volume

162.95

Å³

Cell a

8.5125

Cell b

4.3752

Cell c

4.3752

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 22)

2θ	d (Å)	I	hkl
10.39	8.5125	30.7	(1,0,0)
20.87	4.2562	7.1	(2,0,0)
28.86	3.0937	6.2	(0,1,1)
30.75	2.9077	10.0	(1,1,1)
31.53	2.8375	3.0	(3,0,0)
35.88	2.5025	34.1	(2,1,1)
41.27	2.1876	100.0	(0,2,0)
42.48	2.1281	45.4	(4,0,0)
42.67	2.1188	3.6	(1,2,0)
43.27	2.0911	4.1	(3,1,1)
46.69	1.9457	2.9	(2,2,0)
52.17	1.7534	1.9	(4,1,1)
52.84	1.7325	2.3	(3,2,0)
59.79	1.5469	28.4	(0,2,2)
60.71	1.5254	53.7	(4,2,0)
60.87	1.5220	1.1	(1,2,2)
68.74	1.3656	1.5	(1,3,1)
71.73	1.3158	11.6	(2,3,1)
73.42	1.2896	5.5	(6,1,1)
76.07	1.2513	24.8	(4,2,2)
76.62	1.2436	1.2	(3,3,1)
89.63	1.0938	7.8	(0,4,0)

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Energy Properties

Formation Energy/atom

-2.70928

eV/atom

Energy/atom

-6.97063

eV/atom

Energy above Hull

0.0817

eV/atom

Uncorrected Energy

-6.3979

eV/atom

Volume/atom

10.18

Å³

c/a Ratio

0.5140

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0155

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.055330

μB/Å³

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

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

32.9739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.369%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0323

smaller = more stable mixing

VEC

3.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.162

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgtqs aaacgtuw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032686

Reference Citation

The crystal structure and related material properties of Mg6MnCrO8 were obtained from the Materials Project database (MP-ID: mp-1032686, 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…

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Raw CIF Data

# generated using pymatgen
data_Mg6MnCrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51248570
_cell_length_b   4.37520964
_cell_length_c   4.37520964
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6MnCrO8
_chemical_formula_sum   'Mg6 Mn1 Cr1 O8'
_cell_volume   162.94991185
_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  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.25079316  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.74920684  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.25079316  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.74920684  0.50000000  0.00000000  1.0
  Mn  Mn6  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.25820116  0.00000000  0.00000000  1.0
  O  O9  1  0.74179884  0.00000000  0.00000000  1.0
  O  O10  1  0.24979251  0.50000000  0.50000000  1.0
  O  O11  1  0.75020749  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  0.00000000  1.0

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