Sc2FeCo3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201593 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sc2FeCo3

MP-ID

mp-3201593

Elements

Sites

Density

6.4128

g/cm³

Volume

83.52

Å³

Cell a

4.8429

Cell b

4.8429

Cell c

4.8429

α Angle

61.78

β Angle

61.78

γ Angle

61.78

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
21.99	4.0415	45.3	(1,0,0)
22.80	3.9001	15.6	(1,1,1)
36.12	2.4864	18.3	(1,-1,0)
36.12	2.4864	9.1	(1,0,-1)
37.16	2.4197	9.6	(1,2,1)
37.16	2.4197	19.3	(2,1,1)
42.70	2.1177	81.3	(1,1,-1)
43.15	2.0966	100.0	(2,0,1)
43.15	2.0966	50.0	(2,1,0)
44.04	2.0561	67.4	(2,2,1)
44.85	2.0208	38.7	(0,2,0)
44.85	2.0208	77.3	(2,0,0)
46.57	1.9500	35.9	(2,2,2)
52.79	1.7341	28.9	(2,2,0)
57.13	1.6122	2.1	(1,-2,0)
57.13	1.6122	2.1	(2,-1,0)
57.13	1.6122	2.1	(2,0,-1)
58.23	1.5845	1.3	(1,3,1)
58.23	1.5845	2.6	(3,1,1)
59.31	1.5582	2.5	(3,2,2)
64.96	1.4355	1.4	(1,-2,1)
64.96	1.4355	2.7	(2,-1,-1)
65.64	1.4223	3.1	(1,3,0)
65.64	1.4223	3.1	(3,0,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.27773

eV/atom

Energy/atom

-13.09657

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0966

eV/atom

Volume/atom

13.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9605

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.059390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5244

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.602%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2399

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.713

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Co-based Alloy

Matrix Element

Co · 0.500

Related Tasks

Related computation task IDs (1)

aaahaecf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201593

Reference Citation

The crystal structure and related material properties of Sc2FeCo3 were obtained from the Materials Project database (MP-ID: mp-3201593, 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_Sc2FeCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84287211
_cell_length_b   4.84287285
_cell_length_c   4.84287217
_cell_angle_alpha   61.78360160
_cell_angle_beta   61.78359015
_cell_angle_gamma   61.78359842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeCo3
_chemical_formula_sum   'Sc2 Fe1 Co3'
_cell_volume   83.52364117
_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
  Sc  Sc0  1  0.62625118  0.62625118  0.62625118  1.0
  Sc  Sc1  1  0.37374882  0.37374882  0.37374882  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link