MgCr4O6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1042710 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

MgCr4O6

MP-ID

mp-1042710

Elements

Sites

Density

4.7087

g/cm³

Volume

231.54

Å³

Cell a

5.2834

Cell b

5.2834

Cell c

15.2427

α Angle

90.00

β Angle

90.00

γ Angle

147.03

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
11.61	7.6214	54.1	(0,0,2)
17.51	5.0663	2.2	(1,-1,0)
18.45	4.8077	9.3	(1,-1,1)
23.34	3.8107	5.3	(0,0,4)
29.33	3.0454	13.5	(1,-1,4)
31.67	2.8253	21.5	(1,0,1)
33.31	2.6901	25.5	(1,0,2)
34.33	2.6121	100.0	(1,-1,5)
35.44	2.5331	25.8	(2,-2,0)
35.89	2.5023	23.9	(1,0,3)
35.94	2.4989	2.4	(2,-2,1)
37.41	2.4038	4.3	(2,-2,2)
39.25	2.2951	12.3	(1,0,4)
39.69	2.2709	25.0	(1,-1,6)
39.76	2.2670	1.7	(2,-2,3)
40.22	2.2423	3.2	(2,-1,0)
40.67	2.2184	45.6	(2,-1,1)
42.00	2.1511	75.0	(2,-1,2)
44.15	2.0514	52.4	(2,-1,3)
45.33	2.0006	19.9	(1,-1,7)
47.02	1.9325	3.4	(2,-1,4)
47.73	1.9053	1.3	(0,0,8)
47.78	1.9038	1.0	(1,0,6)
50.53	1.8063	5.7	(2,-1,5)

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Energy Properties

Formation Energy/atom

-2.18978

eV/atom

Energy/atom

-8.54709

eV/atom

Energy above Hull

0.2003

eV/atom

Uncorrected Energy

-7.4455

eV/atom

Volume/atom

10.52

Å³

c/a Ratio

2.8850

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.120930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

5.0841

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.544%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9260

smaller = more stable mixing

VEC

4.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.359

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.432

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (2)

aaachinw aaadxdno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042710

Reference Citation

The crystal structure and related material properties of MgCr4O6 were obtained from the Materials Project database (MP-ID: mp-1042710, 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_MgCr4O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28343826
_cell_length_b   5.28343826
_cell_length_c   15.24271600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.03179245
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr4O6
_chemical_formula_sum   'Mg2 Cr8 O12'
_cell_volume   231.54376463
_cell_formula_units_Z   2
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  0.34094300  0.65905700  0.75000000  1.0
  Mg  Mg1  1  0.65905700  0.34094300  0.25000000  1.0
  Cr  Cr2  1  0.13631700  0.86368300  0.04578100  1.0
  Cr  Cr3  1  0.59480200  0.40519800  0.63648500  1.0
  Cr  Cr4  1  0.86368300  0.13631700  0.95421900  1.0
  Cr  Cr5  1  0.40519800  0.59480200  0.36351500  1.0
  Cr  Cr6  1  0.13631700  0.86368300  0.45421900  1.0
  Cr  Cr7  1  0.86368300  0.13631700  0.54578100  1.0
  Cr  Cr8  1  0.40519800  0.59480200  0.13648500  1.0
  Cr  Cr9  1  0.59480200  0.40519800  0.86351500  1.0
  O  O10  1  0.50000000  0.50000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.00000000  1.0
  O  O12  1  0.95845100  0.04154900  0.83819200  1.0
  O  O13  1  0.04154900  0.95845100  0.16180800  1.0
  O  O14  1  0.04154900  0.95845100  0.33819200  1.0
  O  O15  1  0.95845100  0.04154900  0.66180800  1.0
  O  O16  1  0.21348500  0.78651500  0.91804600  1.0
  O  O17  1  0.78651500  0.21348500  0.08195400  1.0
  O  O18  1  0.78651500  0.21348500  0.41804600  1.0
  O  O19  1  0.21348500  0.78651500  0.58195400  1.0
  O  O20  1  0.69858100  0.30141900  0.75000000  1.0
  O  O21  1  0.30141900  0.69858100  0.25000000  1.0

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