Sc2CuPt

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867117 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sc2CuPt

MP-ID

mp-867117

Elements

Sites

Density

8.3382

g/cm³

Volume

69.41

Å³

Cell a

4.6130

Cell b

4.6130

Cell c

4.6130

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
23.62	3.7665	43.8	(1,0,0)
23.62	3.7665	14.6	(1,1,1)
27.34	3.2619	60.1	(1,1,0)
39.05	2.3065	100.0	(1,0,-1)
39.05	2.3065	100.0	(2,1,1)
46.15	1.9670	7.9	(1,1,-1)
46.15	1.9670	15.7	(2,1,0)
46.15	1.9670	7.9	(2,2,1)
48.33	1.8833	9.1	(2,0,0)
48.33	1.8833	4.6	(0,0,2)
48.33	1.8832	4.6	(2,2,2)
56.42	1.6309	33.2	(2,2,0)
62.01	1.4967	5.8	(2,0,-1)
62.01	1.4967	1.2	(1,0,-2)
62.01	1.4967	2.3	(3,1,1)
62.01	1.4967	1.2	(1,1,3)
62.01	1.4966	3.5	(3,2,2)
63.81	1.4588	12.2	(2,1,-1)
63.81	1.4588	12.2	(3,2,1)
70.75	1.3317	11.0	(2,-1,-1)
70.75	1.3317	5.5	(1,1,-2)
70.75	1.3317	21.9	(3,1,0)
70.75	1.3317	11.0	(1,0,3)
70.75	1.3316	16.4	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.79907

eV/atom

Energy/atom

-6.50789

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1238

eV/atom

Volume/atom

17.35

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

112.788

GPa

G_VRH

44.091

GPa

Young's Modulus E

117.024

GPa

Poisson Ratio ν

0.327

Pugh Ratio K/G

2.558

Vickers Hardness Est.

3.105

GPa

Ductility

Brittle

Anisotropy

0.223

Lame λ

83.394

GPa

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

0.2553

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.997%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3889

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2230

Homogeneous Poisson ν

0.3270

Debye Temperature

296.3

Sound Velocity

2,577.5

m/s

Homogeneity

0.3270

Related Tasks

Related computation task IDs (5)

aaadnwoh aaadunyu aaaemdgd aaaeskxr aaafbqyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867117

Reference Citation

The crystal structure and related material properties of Sc2CuPt were obtained from the Materials Project database (MP-ID: mp-867117, 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_Sc2CuPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61296884
_cell_length_b   4.61296891
_cell_length_c   4.61296871
_cell_angle_alpha   60.00068520
_cell_angle_beta   60.00068403
_cell_angle_gamma   60.00068601
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CuPt
_chemical_formula_sum   'Sc2 Cu1 Pt1'
_cell_volume   69.41179971
_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  -0.00000006  -0.00000002  -0.00000003  1.0
  Sc  Sc1  1  0.49999838  0.49999836  0.49999837  1.0
  Cu  Cu2  1  0.25000084  0.25000084  0.25000084  1.0
  Pt  Pt3  1  0.75000083  0.75000083  0.75000082  1.0

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