MgCr4O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044160 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

MgCr4O8

MP-ID

mp-1044160

Elements

Sites

Density

3.9727

g/cm³

Volume

150.60

Å³

Cell a

6.0445

Cell b

6.0445

Cell c

6.0445

α Angle

58.44

β Angle

58.44

γ Angle

58.44

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.77	4.9926	100.0	(1,1,1)
18.34	4.8372	5.7	(1,0,0)
21.04	4.2216	2.5	(1,1,0)
35.64	2.5191	28.9	(1,1,-1)
35.98	2.4963	5.1	(2,2,2)
37.17	2.4186	3.4	(0,0,2)
37.17	2.4186	6.9	(2,0,0)
42.84	2.1108	67.7	(2,2,0)
46.72	1.9442	2.3	(1,1,3)
46.72	1.9442	4.6	(3,1,1)
56.06	1.6406	14.7	(3,3,1)
61.39	1.5103	16.6	(4,2,2)
63.00	1.4754	12.2	(2,0,-2)
63.00	1.4754	6.1	(2,-2,0)
66.03	1.4149	12.0	(3,1,-1)
73.25	1.2922	2.0	(4,2,4)
74.53	1.2731	1.8	(3,-1,-1)
74.74	1.2702	4.1	(4,2,0)
75.48	1.2596	1.1	(2,-2,2)
76.29	1.2482	2.1	(4,4,4)
79.21	1.2093	2.7	(0,0,4)
79.21	1.2093	5.3	(4,0,0)
79.81	1.2017	1.7	(3,3,5)
79.81	1.2017	3.5	(5,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-2.23245

eV/atom

Energy/atom

-8.37294

eV/atom

Energy above Hull

0.1282

eV/atom

Uncorrected Energy

-7.3351

eV/atom

Volume/atom

11.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.066400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

5.6919

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.817%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9042

smaller = more stable mixing

VEC

4.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.973

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.525

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (2)

aaachkqy aaaefoht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044160

Reference Citation

The crystal structure and related material properties of MgCr4O8 were obtained from the Materials Project database (MP-ID: mp-1044160, 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_MgCr4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04452742
_cell_length_b   6.04452742
_cell_length_c   6.04452794
_cell_angle_alpha   58.44278836
_cell_angle_beta   58.44278836
_cell_angle_gamma   58.44278656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr4O8
_chemical_formula_sum   'Mg1 Cr4 O8'
_cell_volume   150.59619327
_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  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr1  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr2  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.00000000  1.0
  O  O5  1  0.27525200  0.75726300  0.75726300  1.0
  O  O6  1  0.24273700  0.24273700  0.72474800  1.0
  O  O7  1  0.72474800  0.24273700  0.24273700  1.0
  O  O8  1  0.24273700  0.72474800  0.24273700  1.0
  O  O9  1  0.27126200  0.27126200  0.27126200  1.0
  O  O10  1  0.72873800  0.72873800  0.72873800  1.0
  O  O11  1  0.75726300  0.27525200  0.75726300  1.0
  O  O12  1  0.75726300  0.75726300  0.27525200  1.0

Get direct link