Sc2NiRh

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972961 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sc2NiRh

MP-ID

mp-972961

Elements

Sites

Density

6.3049

g/cm³

Volume

66.24

Å³

Cell a

4.5417

Cell b

4.5417

Cell c

4.5417

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

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 11)

2θ	d (Å)	I	hkl
24.00	3.7083	6.2	(1,1,1)
27.78	3.2114	12.7	(1,1,0)
39.69	2.2708	100.0	(2,1,1)
46.92	1.9366	3.1	(2,2,1)
49.14	1.8541	3.7	(2,2,2)
57.39	1.6057	15.9	(2,2,0)
63.09	1.4735	1.4	(3,2,2)
64.93	1.4362	4.9	(3,2,1)
72.03	1.3111	30.9	(3,3,2)
77.17	1.2361	1.0	(3,3,3)
85.53	1.1354	9.6	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.74882

eV/atom

Energy/atom

-7.20117

eV/atom

Energy above Hull

0.0204

eV/atom

Uncorrected Energy

-7.2012

eV/atom

Volume/atom

16.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0082

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

K_VRH

118.070

GPa

G_VRH

40.973

GPa

Young's Modulus E

110.175

GPa

Poisson Ratio ν

0.344

Pugh Ratio K/G

2.882

Vickers Hardness Est.

2.088

GPa

Ductility

Brittle

Anisotropy

0.405

Lame λ

90.755

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

0.3212

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.598%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3901

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.089

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4050

Homogeneous Poisson ν

0.3440

Debye Temperature

334.4

Sound Velocity

2,864.0

m/s

Homogeneity

0.3440

Related Tasks

Related computation task IDs (5)

aaaddfla aaadobfy aaadwlta aaaetene aaafcuhx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972961

Reference Citation

The crystal structure and related material properties of Sc2NiRh were obtained from the Materials Project database (MP-ID: mp-972961, 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_Sc2NiRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54166200
_cell_length_b   4.54166200
_cell_length_c   4.54166200
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NiRh
_chemical_formula_sum   'Sc2 Ni1 Rh1'
_cell_volume   66.24138937
_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  0.25000000  0.25000000  0.25000000  1.0
  Sc  Sc1  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh3  1  0.00000000  0.00000000  0.00000000  1.0

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