MgCr2O6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045724 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

MgCr2O6

MP-ID

mp-1045724

Elements

Sites

Density

3.9338

g/cm³

Volume

189.36

Å³

Cell a

5.0136

Cell b

5.2774

Cell c

7.1568

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

Point Group

mm2

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
20.91	4.2475	4.6	(0,1,1)
21.64	4.1063	19.4	(1,0,1)
24.49	3.6348	100.0	(1,1,0)
24.88	3.5784	43.1	(0,0,2)
30.18	2.9617	2.2	(0,1,2)
33.97	2.6387	18.6	(0,2,0)
35.19	2.5500	72.3	(1,1,2)
35.82	2.5068	15.6	(2,0,0)
38.56	2.3351	4.5	(1,2,0)
39.81	2.2643	3.2	(2,1,0)
40.64	2.2199	8.0	(1,2,1)
41.54	2.1738	3.3	(0,1,3)
41.84	2.1589	7.3	(2,1,1)
41.94	2.1542	12.4	(1,0,3)
44.11	2.0531	5.3	(2,0,2)
45.48	1.9944	3.2	(1,1,3)
46.44	1.9555	2.5	(1,2,2)
47.52	1.9134	4.5	(2,1,2)
50.20	1.8174	29.2	(2,2,0)
51.05	1.7892	14.9	(0,0,4)
51.65	1.7696	1.7	(0,2,3)
51.91	1.7615	2.1	(2,2,1)
55.35	1.6599	14.7	(1,3,0)
55.99	1.6423	4.5	(2,1,3)

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Energy Properties

Formation Energy/atom

-1.87212

eV/atom

Energy/atom

-7.49704

eV/atom

Energy above Hull

0.2675

eV/atom

Uncorrected Energy

-6.5948

eV/atom

Volume/atom

10.52

Å³

c/a Ratio

1.4275

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0004

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

4.3356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.180%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8992

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.015

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.454

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaachmzf aaadxoqh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045724

Reference Citation

The crystal structure and related material properties of MgCr2O6 were obtained from the Materials Project database (MP-ID: mp-1045724, 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_MgCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01360200
_cell_length_b   5.27743300
_cell_length_c   7.15675000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2O6
_chemical_formula_sum   'Mg2 Cr4 O12'
_cell_volume   189.36008071
_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  0.52645500  0.32639000  0.50000000  1.0
  Mg  Mg1  1  0.02645500  0.67361000  0.00000000  1.0
  Cr  Cr2  1  0.52979400  0.76669500  0.73943100  1.0
  Cr  Cr3  1  0.02979400  0.23330500  0.76056900  1.0
  Cr  Cr4  1  0.02979400  0.23330500  0.23943100  1.0
  Cr  Cr5  1  0.52979400  0.76669500  0.26056900  1.0
  O  O6  1  0.68227500  0.05946400  0.31359300  1.0
  O  O7  1  0.18227500  0.94053600  0.18640700  1.0
  O  O8  1  0.76995500  0.53482600  0.69336000  1.0
  O  O9  1  0.26995500  0.46517400  0.80664000  1.0
  O  O10  1  0.26995500  0.46517400  0.19336000  1.0
  O  O11  1  0.76995500  0.53482600  0.30664000  1.0
  O  O12  1  0.18227500  0.94053600  0.81359300  1.0
  O  O13  1  0.68227500  0.05946400  0.68640700  1.0
  O  O14  1  0.13398300  0.22854500  0.50000000  1.0
  O  O15  1  0.63398300  0.77145500  0.00000000  1.0
  O  O16  1  0.38833100  0.72902500  0.50000000  1.0
  O  O17  1  0.88833100  0.27097500  0.00000000  1.0

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