ScNiSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078355 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ScNiSn

MP-ID

mp-1078355

Elements

Sites

Density

6.9819

g/cm³

Volume

158.65

Å³

Cell a

3.5973

Cell b

7.1362

Cell c

7.1364

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
14.33	6.1803	11.4	(0,0,0,1)
14.33	6.1802	23.1	(0,1,-1,-1)
24.75	3.5973	66.0	(1,0,-1,0)
24.95	3.5682	21.7	(0,1,-1,-2)
24.95	3.5682	21.7	(0,1,-1,1)
24.96	3.5681	21.7	(0,2,-2,-1)
28.89	3.0901	2.0	(0,2,-2,-2)
35.43	2.5333	82.8	(1,1,-2,-2)
35.43	2.5333	82.8	(1,1,-2,1)
35.43	2.5333	83.5	(1,2,-3,-1)
38.40	2.3440	49.7	(1,0,-1,2)
38.40	2.3440	100.0	(1,2,-3,-2)
38.54	2.3359	40.4	(0,1,-1,-3)
38.54	2.3359	40.3	(0,2,-2,-3)
38.54	2.3359	39.8	(0,3,-3,-2)
43.95	2.0601	37.4	(0,0,0,3)
43.95	2.0601	75.0	(0,3,-3,-3)
46.35	1.9591	40.9	(1,1,-2,-3)
46.35	1.9591	40.3	(1,2,-3,-3)
46.35	1.9591	40.6	(1,3,-4,-2)
50.76	1.7986	52.8	(2,0,-2,0)
51.09	1.7877	8.5	(1,0,-1,3)
51.09	1.7877	17.1	(1,3,-4,-3)
53.03	1.7270	1.9	(2,1,-3,-1)

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Energy Properties

Formation Energy/atom

-0.63722

eV/atom

Energy/atom

-6.01128

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6808

eV/atom

Volume/atom

17.63

Å³

c/a Ratio

1.9838

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3117

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2718

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.537

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.333

Related Tasks

Related computation task IDs (5)

aaadnesp aaadsban aaaemeis aaaeuaas aaafiybv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078355

Reference Citation

The crystal structure and related material properties of ScNiSn were obtained from the Materials Project database (MP-ID: mp-1078355, 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_ScNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59726312
_cell_length_b   7.13621337
_cell_length_c   7.13634627
_cell_angle_alpha   119.99938701
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNiSn
_chemical_formula_sum   'Sc3 Ni3 Sn3'
_cell_volume   158.65335520
_cell_formula_units_Z   3
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  -0.00000000  0.39870538  0.00000000  1.0
  Sc  Sc1  1  -0.00000000  0.60127149  0.60124962  1.0
  Sc  Sc2  1  -0.00000000  1.00002087  0.39875038  1.0
  Ni  Ni3  1  -0.00000000  0.99929551  1.00000000  1.0
  Ni  Ni4  1  0.50000000  0.33340008  0.66620246  1.0
  Ni  Ni5  1  0.50000000  0.66719862  0.33379754  1.0
  Sn  Sn6  1  0.50000000  0.73212007  1.00000000  1.0
  Sn  Sn7  1  0.50000000  0.26782341  0.26775884  1.0
  Sn  Sn8  1  0.50000000  0.00006557  0.73224116  1.0

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