MgScCo4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202811 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

MgScCo4

MP-ID

mp-3202811

Elements

Sites

Density

6.2987

g/cm³

Volume

80.41

Å³

Cell a

4.8447

Cell b

4.8447

Cell c

4.8447

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.48	3.9557	76.9	(1,0,0)
26.01	3.4257	1.7	(1,0,1)
37.11	2.4224	17.7	(1,0,-1)
37.11	2.4224	8.9	(0,1,-1)
43.82	2.0658	100.0	(2,1,0)
43.82	2.0658	83.3	(1,1,-1)
43.82	2.0658	16.7	(1,2,0)
45.88	1.9779	59.2	(2,0,0)
45.88	1.9779	59.2	(2,2,2)
53.50	1.7129	18.6	(2,0,2)
53.50	1.7129	9.3	(2,2,0)
58.74	1.5718	4.9	(2,0,-1)
58.74	1.5718	4.9	(2,-1,0)
58.74	1.5718	4.9	(1,-2,0)
66.90	1.3986	2.7	(2,-1,-1)
66.90	1.3986	2.7	(1,1,-2)
66.90	1.3986	2.1	(3,3,2)
71.56	1.3186	3.4	(3,0,0)
71.56	1.3186	27.3	(3,2,0)
71.56	1.3186	17.1	(3,3,1)
71.56	1.3186	6.8	(2,3,0)
79.06	1.2112	8.5	(2,0,-2)
79.06	1.2112	16.9	(4,2,2)
79.06	1.2112	16.9	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.15918

eV/atom

Energy/atom

-11.57663

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5766

eV/atom

Volume/atom

13.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4532

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.067820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.3801

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.394%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2573

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.020

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Co-based Alloy

Matrix Element

Co · 0.667

Related Tasks

Related computation task IDs (1)

aaahafxb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202811

Reference Citation

The crystal structure and related material properties of MgScCo4 were obtained from the Materials Project database (MP-ID: mp-3202811, 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_MgScCo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84472325
_cell_length_b   4.84472200
_cell_length_c   4.84472327
_cell_angle_alpha   59.99999806
_cell_angle_beta   60.00000661
_cell_angle_gamma   60.00000368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScCo4
_chemical_formula_sum   'Mg1 Sc1 Co4'
_cell_volume   80.40662617
_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  0.75000000  0.75000000  0.75000000  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co2  1  0.87563926  0.37478691  0.37478691  1.0
  Co  Co3  1  0.37478691  0.87563926  0.37478691  1.0
  Co  Co4  1  0.37478691  0.37478691  0.87563926  1.0
  Co  Co5  1  0.37478691  0.37478691  0.37478691  1.0

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