Mg6CrFeO8

High-Entropy Materials HEA

MP-ID: mp-1032130 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6CrFeO8

MP-ID

mp-1032130

Elements

Sites

Density

3.9997

g/cm³

Volume

158.45

Å³

Cell a

8.5920

Cell b

4.2944

Cell c

4.2944

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 20)

2θ	d (Å)	I	hkl
20.68	4.2960	8.4	(2,0,0)
20.68	4.2944	16.6	(0,1,0)
29.41	3.0372	13.8	(2,1,0)
29.41	3.0366	6.8	(0,1,1)
36.23	2.4797	36.7	(2,1,1)
42.07	2.1480	49.7	(4,0,0)
42.08	2.1472	100.0	(0,2,0)
47.32	1.9211	3.1	(4,1,0)
47.33	1.9207	3.3	(2,2,0)
47.33	1.9205	3.2	(0,2,1)
52.16	1.7536	2.2	(4,1,1)
52.17	1.7533	4.7	(2,2,1)
61.02	1.5186	56.1	(4,2,0)
61.03	1.5183	28.2	(0,2,2)
65.16	1.4317	2.0	(4,2,1)
65.17	1.4315	1.1	(2,2,2)
73.06	1.2952	6.2	(6,1,1)
73.08	1.2949	12.1	(2,3,1)
76.89	1.2398	25.4	(4,2,2)
84.37	1.1480	1.1	(6,2,1)

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Energy Properties

Formation Energy/atom

-2.60940

eV/atom

Energy/atom

-6.82750

eV/atom

Energy above Hull

0.1471

eV/atom

Uncorrected Energy

-6.2181

eV/atom

Volume/atom

9.90

Å³

c/a Ratio

0.4998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.3333

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046280

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

9.0999

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.369%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0198

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.604

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgsvi aaacgszs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032130

Reference Citation

The crystal structure and related material properties of Mg6CrFeO8 were obtained from the Materials Project database (MP-ID: mp-1032130, 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_Mg6CrFeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59202424
_cell_length_b   4.29440506
_cell_length_c   4.29440506
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CrFeO8
_chemical_formula_sum   'Mg6 Cr1 Fe1 O8'
_cell_volume   158.45337916
_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  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.24773171  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.75226829  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.24773171  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.75226829  0.50000000  0.00000000  1.0
  Cr  Cr6  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.26175330  0.00000000  0.00000000  1.0
  O  O9  1  0.73824670  0.00000000  0.00000000  1.0
  O  O10  1  0.24987397  0.50000000  0.50000000  1.0
  O  O11  1  0.75012603  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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