ScAlCo2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862602 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ScAlCo2

MP-ID

mp-862602

Elements

Sites

Density

6.0622

g/cm³

Volume

51.99

Å³

Cell a

4.1892

Cell b

4.1892

Cell c

4.1892

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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
26.05	3.4207	3.4	(0,0,1)
26.05	3.4207	3.4	(1,0,0)
26.05	3.4206	3.4	(0,1,0)
26.05	3.4204	3.4	(1,1,1)
30.17	2.9624	19.9	(1,1,0)
30.17	2.9623	19.9	(0,1,1)
30.17	2.9623	19.9	(1,0,1)
43.19	2.0948	100.0	(1,0,-1)
43.19	2.0948	100.0	(0,1,-1)
43.19	2.0947	100.0	(1,-1,0)
43.19	2.0946	100.0	(2,1,1)
43.19	2.0946	100.0	(1,2,1)
43.19	2.0946	100.0	(1,1,2)
53.58	1.7103	3.7	(0,0,2)
53.58	1.7103	3.7	(2,0,0)
53.58	1.7103	3.7	(0,2,0)
53.59	1.7102	3.7	(2,2,2)
62.73	1.4812	30.2	(2,2,0)
62.73	1.4811	30.2	(0,2,2)
62.73	1.4811	30.2	(2,0,2)
71.17	1.3248	1.4	(2,1,-1)
71.17	1.3248	1.4	(1,2,-1)
71.17	1.3248	1.4	(1,-1,-2)
71.17	1.3248	1.4	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.42680

eV/atom

Energy/atom

-11.57656

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5766

eV/atom

Volume/atom

13.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

146.391

GPa

G_VRH

94.037

GPa

Young's Modulus E

232.358

GPa

Poisson Ratio ν

0.235

Pugh Ratio K/G

1.557

Vickers Hardness Est.

14.003

GPa

Ductility

Ductile

Anisotropy

0.009

Lame λ

83.700

GPa

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3777

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.029%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2164

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Co-based Alloy

Matrix Element

Co · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0090

Homogeneous Poisson ν

0.2350

Debye Temperature

552.6

Sound Velocity

4,365.2

m/s

Homogeneity

0.2350

Related Tasks

Related computation task IDs (5)

aaachtmt aaadwnnr aaaeiksd aaaetfvy aaafxeer

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862602

Reference Citation

The crystal structure and related material properties of ScAlCo2 were obtained from the Materials Project database (MP-ID: mp-862602, 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_ScAlCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18923867
_cell_length_b   4.18922850
_cell_length_c   4.18917034
_cell_angle_alpha   60.00463842
_cell_angle_beta   60.00473680
_cell_angle_gamma   60.00255711
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlCo2
_chemical_formula_sum   'Sc1 Al1 Co2'
_cell_volume   51.99018187
_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  0.74999810  0.75000496  0.75000456  1.0
  Al  Al1  1  0.24998796  0.25000381  0.25000457  1.0
  Co  Co2  1  0.50001543  0.50000765  0.50000206  1.0
  Co  Co3  1  -0.00000049  0.99998357  0.99998981  1.0

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