KSc2Co

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631466 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

KSc2Co

MP-ID

mp-631466

Elements

Sites

Density

3.4221

g/cm³

Volume

91.20

Å³

Cell a

5.0524

Cell b

5.0524

Cell c

5.0524

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

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 8)

2θ	d (Å)	I	hkl
21.54	4.1253	1.9	(1,1,1)
24.92	3.5726	1.5	(1,1,0)
35.54	2.5262	100.0	(2,1,1)
41.94	2.1544	1.2	(2,2,1)
51.14	1.7863	16.1	(2,2,0)
63.82	1.4585	30.8	(3,3,2)
75.23	1.2631	9.1	(4,2,2)
86.06	1.1298	12.5	(4,3,1)

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Energy Properties

Formation Energy/atom

1.00557

eV/atom

Energy/atom

-9.50680

eV/atom

Energy above Hull

1.1512

eV/atom

Uncorrected Energy

-4.2735

eV/atom

Volume/atom

22.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0655

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.6537

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.326%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3748

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.500

Related Tasks

Related computation task IDs (5)

aaadnzzm aaadwcyw aaadyfcj aaaetgar aaafxeky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631466

Reference Citation

The crystal structure and related material properties of KSc2Co were obtained from the Materials Project database (MP-ID: mp-631466, 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_KSc2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05241372
_cell_length_b   5.05241372
_cell_length_c   5.05241372
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Co
_chemical_formula_sum   'K1 Sc2 Co1'
_cell_volume   91.19724495
_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
  K  K0  1  0.75000000  0.75000000  0.75000000  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc2  1  0.25000000  0.25000000  0.25000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.50000000  1.0

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