MgCr3O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044315 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

MgCr3O7

MP-ID

mp-1044315

Elements

Sites

Density

3.7923

g/cm³

Volume

511.94

Å³

Cell a

5.2434

Cell b

9.6720

Cell c

10.0948

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
17.57	5.0474	5.1	(0,0,2)
18.35	4.8360	100.0	(0,2,0)
19.07	4.6531	3.4	(1,0,1)
19.26	4.6096	1.4	(1,1,0)
25.05	3.5549	10.6	(1,2,0)
25.51	3.4919	10.4	(0,2,2)
26.18	3.4037	11.3	(1,1,2)
26.58	3.3530	30.8	(1,2,1)
30.76	2.9064	99.8	(1,2,2)
31.59	2.8319	41.9	(1,0,3)
32.60	2.7464	1.0	(1,3,0)
32.96	2.7178	1.6	(1,1,3)
33.82	2.6501	2.1	(1,3,1)
34.20	2.6217	22.5	(2,0,0)
35.48	2.5304	6.9	(2,1,0)
35.57	2.5237	12.0	(0,0,4)
36.78	2.4438	7.6	(1,2,3)
37.18	2.4180	10.9	(0,4,0)
37.27	2.4124	1.5	(1,3,2)
38.70	2.3266	2.9	(2,0,2)
40.13	2.2470	7.0	(2,2,1)
40.31	2.2374	2.8	(0,2,4)
41.11	2.1958	9.0	(1,4,0)
42.11	2.1456	3.4	(1,4,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.01755

eV/atom

Energy/atom

-7.94712

eV/atom

Energy above Hull

0.2527

eV/atom

Uncorrected Energy

-10.3956

eV/atom

Volume/atom

11.64

Å³

c/a Ratio

1.9252

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8600

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1498

J/mol·K

Ω Parameter

5.0052

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.793%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9030

smaller = more stable mixing

VEC

4.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.019

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7828

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.449

Family

O-rich Multi-Component

Matrix Element

O · 0.636

Related Tasks

Related computation task IDs (1)

aaagjdiz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044315

Reference Citation

The crystal structure and related material properties of MgCr3O7 were obtained from the Materials Project database (MP-ID: mp-1044315, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgCr3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24339668
_cell_length_b   9.67197186
_cell_length_c   10.09474867
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr3O7
_chemical_formula_sum   'Mg4 Cr12 O28'
_cell_volume   511.94493404
_cell_formula_units_Z   4
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  0.34722981  0.07170810  0.25000000  1.0
  Mg  Mg1  1  0.84722981  0.42829190  0.75000000  1.0
  Mg  Mg2  1  0.65277019  0.92829190  0.75000000  1.0
  Mg  Mg3  1  0.15277019  0.57170810  0.25000000  1.0
  Cr  Cr4  1  0.71647900  0.68798379  0.97929274  1.0
  Cr  Cr5  1  0.21647900  0.81201621  0.02070726  1.0
  Cr  Cr6  1  0.28352100  0.31201621  0.47929274  1.0
  Cr  Cr7  1  0.78352100  0.18798379  0.52070726  1.0
  Cr  Cr8  1  0.70620406  0.78302912  0.25000000  1.0
  Cr  Cr9  1  0.20620406  0.71697088  0.75000000  1.0
  Cr  Cr10  1  0.29379594  0.21697088  0.75000000  1.0
  Cr  Cr11  1  0.79379594  0.28302912  0.25000000  1.0
  Cr  Cr12  1  0.21647900  0.81201621  0.47929274  1.0
  Cr  Cr13  1  0.71647900  0.68798379  0.52070726  1.0
  Cr  Cr14  1  0.78352100  0.18798379  0.97929274  1.0
  Cr  Cr15  1  0.28352100  0.31201621  0.02070726  1.0
  O  O16  1  0.04358175  0.28108076  0.87888679  1.0
  O  O17  1  0.54358175  0.21891924  0.12111321  1.0
  O  O18  1  0.95641825  0.71891924  0.37888679  1.0
  O  O19  1  0.45641825  0.78108076  0.62111321  1.0
  O  O20  1  0.95641825  0.71891924  0.12111321  1.0
  O  O21  1  0.45641825  0.78108076  0.87888679  1.0
  O  O22  1  0.04358175  0.28108076  0.62111321  1.0
  O  O23  1  0.54358175  0.21891924  0.37888679  1.0
  O  O24  1  0.52616591  0.28292949  0.88024503  1.0
  O  O25  1  0.02616591  0.21707051  0.11975497  1.0
  O  O26  1  0.47383409  0.71707051  0.38024503  1.0
  O  O27  1  0.97383409  0.78292949  0.61975497  1.0
  O  O28  1  0.47383409  0.71707051  0.11975497  1.0
  O  O29  1  0.97383409  0.78292949  0.88024503  1.0
  O  O30  1  0.52616591  0.28292949  0.61975497  1.0
  O  O31  1  0.02616591  0.21707051  0.38024503  1.0
  O  O32  1  0.82167228  0.45459141  0.25000000  1.0
  O  O33  1  0.32167228  0.04540859  0.75000000  1.0
  O  O34  1  0.17832772  0.54540859  0.75000000  1.0
  O  O35  1  0.67832772  0.95459141  0.25000000  1.0
  O  O36  1  0.76458664  0.03212002  0.58607709  1.0
  O  O37  1  0.26458664  0.46787998  0.41392291  1.0
  O  O38  1  0.23541336  0.96787998  0.08607709  1.0
  O  O39  1  0.73541336  0.53212002  0.91392291  1.0
  O  O40  1  0.23541336  0.96787998  0.41392291  1.0
  O  O41  1  0.73541336  0.53212002  0.58607709  1.0
  O  O42  1  0.76458664  0.03212002  0.91392291  1.0
  O  O43  1  0.26458664  0.46787998  0.08607709  1.0

Get direct link