MgCr2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043159 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

MgCr2O5

MP-ID

mp-1043159

Elements

Sites

Density

3.3021

g/cm³

Volume

209.49

Å³

Cell a

3.7005

Cell b

5.3640

Cell c

11.2441

α Angle

90.00

β Angle

90.00

γ Angle

110.18

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
15.76	5.6221	1.1	(0,0,2)
17.62	5.0348	100.0	(0,1,0)
23.72	3.7506	18.5	(0,1,2)
25.65	3.4733	44.9	(1,0,0)
26.87	3.3186	32.0	(1,0,1)
29.72	3.0065	38.9	(0,1,3)
31.83	2.8110	14.0	(0,0,4)
35.23	2.5476	31.5	(1,0,3)
35.67	2.5174	8.8	(0,2,0)
36.13	2.4861	10.9	(1,1,0)
36.58	2.4566	1.0	(0,2,1)
36.61	2.4544	5.9	(0,1,4)
37.03	2.4275	4.6	(1,1,1)
37.03	2.4275	4.6	(1,-2,1)
39.21	2.2976	5.7	(0,2,2)
39.64	2.2737	5.7	(1,1,2)
41.32	2.1851	2.5	(1,0,4)
41.32	2.1851	2.5	(1,-1,4)
43.30	2.0898	6.4	(0,2,3)
44.10	2.0533	3.4	(0,1,5)
48.55	1.8753	7.3	(0,2,4)
48.58	1.8740	13.1	(0,0,6)
48.91	1.8623	3.9	(1,1,4)
49.25	1.8502	22.8	(2,-1,0)

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Energy Properties

Formation Energy/atom

-2.13755

eV/atom

Energy/atom

-7.84709

eV/atom

Energy above Hull

0.2161

eV/atom

Uncorrected Energy

-6.9180

eV/atom

Volume/atom

13.09

Å³

c/a Ratio

3.0386

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9992

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.038180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

4.0481

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.786%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9238

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.284

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.456

Family

O-rich Multi-Component

Matrix Element

O · 0.625

Related Tasks

Related computation task IDs (2)

aaachjea aaaeaajt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043159

Reference Citation

The crystal structure and related material properties of MgCr2O5 were obtained from the Materials Project database (MP-ID: mp-1043159, 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_MgCr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70045300
_cell_length_b   5.36398132
_cell_length_c   11.24412600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   110.17784055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2O5
_chemical_formula_sum   'Mg2 Cr4 O10'
_cell_volume   209.48872966
_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  0.89298300  0.78596400  0.75000000  1.0
  Mg  Mg1  1  0.10701800  0.21403700  0.25000000  1.0
  Cr  Cr2  1  0.20796400  0.41592700  0.59659100  1.0
  Cr  Cr3  1  0.79203700  0.58407400  0.40340800  1.0
  Cr  Cr4  1  0.79203700  0.58407400  0.09659200  1.0
  Cr  Cr5  1  0.20796400  0.41592700  0.90340900  1.0
  O  O6  1  0.69948200  0.39896400  0.25000000  1.0
  O  O7  1  0.30051900  0.60103700  0.75000000  1.0
  O  O8  1  0.23219300  0.46438600  0.07782900  1.0
  O  O9  1  0.76780900  0.53561600  0.92217100  1.0
  O  O10  1  0.76780900  0.53561600  0.57782900  1.0
  O  O11  1  0.23219300  0.46438600  0.42217000  1.0
  O  O12  1  0.04496100  0.08992100  0.63377100  1.0
  O  O13  1  0.95503900  0.91007800  0.36622900  1.0
  O  O14  1  0.04496100  0.08992100  0.86622900  1.0
  O  O15  1  0.95503900  0.91007800  0.13377200  1.0

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