ScSiRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080715 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ScSiRu

MP-ID

mp-1080715

Elements

Sites

Density

6.2571

g/cm³

Volume

138.62

Å³

Cell a

3.3586

Cell b

6.9035

Cell c

6.9035

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
14.82	5.9786	28.4	(0,1,-1,-1)
14.82	5.9786	14.2	(0,0,0,1)
25.81	3.4518	13.6	(0,2,-2,-1)
25.81	3.4518	27.1	(0,1,-1,-2)
26.54	3.3586	28.1	(1,0,-1,0)
30.53	2.9282	9.7	(1,1,-2,-1)
30.53	2.9282	4.8	(1,0,-1,1)
37.36	2.4071	50.0	(1,2,-3,-1)
37.36	2.4071	100.0	(1,1,-2,-2)
39.90	2.2597	36.7	(0,3,-3,-2)
39.90	2.2597	36.7	(0,2,-2,-3)
39.90	2.2597	36.7	(0,1,-1,-3)
40.39	2.2330	47.2	(1,2,-3,-2)
40.39	2.2329	23.6	(1,0,-1,2)
45.52	1.9929	21.2	(0,3,-3,-3)
45.52	1.9929	10.6	(0,0,0,3)
48.56	1.8749	11.1	(1,3,-4,-2)
48.56	1.8749	11.1	(1,3,-4,-1)
48.56	1.8749	22.2	(1,2,-3,-3)
48.56	1.8749	22.2	(1,1,-2,-3)
54.66	1.6793	24.1	(2,0,-2,0)
55.41	1.6582	2.0	(0,4,-4,-3)
55.41	1.6582	2.0	(0,3,-3,-4)
55.41	1.6582	2.0	(0,1,-1,-4)

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Energy Properties

Formation Energy/atom

-0.92646

eV/atom

Energy/atom

-7.93719

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1587

eV/atom

Volume/atom

15.40

Å³

c/a Ratio

2.0555

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

0.333

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

0.4517

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.477%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3476

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.174

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)

aaadmkvp aaadrdea aaaemejr aaaeuqnc aaafxcxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080715

Reference Citation

The crystal structure and related material properties of ScSiRu were obtained from the Materials Project database (MP-ID: mp-1080715, 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_ScSiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35857149
_cell_length_b   6.90351969
_cell_length_c   6.90350494
_cell_angle_alpha   120.00007247
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSiRu
_chemical_formula_sum   'Sc3 Si3 Ru3'
_cell_volume   138.61975248
_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  0.50000000  0.59875200  -0.00000000  1.0
  Sc  Sc1  1  0.50000000  0.40122107  0.40123046  1.0
  Sc  Sc2  1  0.50000000  0.99999061  0.59876954  1.0
  Si  Si3  1  -0.00000000  0.33332193  0.66666683  1.0
  Si  Si4  1  -0.00000000  0.66665510  0.33333317  1.0
  Si  Si5  1  0.50000000  0.99998931  -0.00000000  1.0
  Ru  Ru6  1  -0.00000000  0.25161650  0.00000000  1.0
  Ru  Ru7  1  -0.00000000  0.74836357  0.74837266  1.0
  Ru  Ru8  1  -0.00000000  0.99998991  0.25162734  1.0

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