Sc5As2Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203434 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Sc5As2Ru

MP-ID

mp-3203434

Elements

Sites

Density

5.0017

g/cm³

Volume

315.85

Å³

Cell a

5.8542

Cell b

7.7781

Cell c

7.9525

α Angle

119.28

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
13.05	6.7845	51.3	(0,1,-1)
20.03	4.4322	1.6	(1,1,-1)
22.37	3.9750	20.7	(0,1,-2)
22.87	3.8890	1.6	(0,2,-1)
25.69	3.4683	1.0	(0,0,2)
26.27	3.3923	2.2	(0,2,-2)
27.12	3.2885	31.8	(1,1,-2)
27.54	3.2394	24.6	(1,2,-1)
30.54	2.9271	61.7	(2,0,0)
33.22	2.6968	7.1	(2,0,1)
33.34	2.6876	1.2	(2,1,-1)
34.31	2.6134	12.0	(0,1,-3)
34.65	2.5885	2.7	(0,2,-3)
35.21	2.5486	18.1	(0,3,-2)
37.70	2.3864	53.4	(1,1,-3)
38.01	2.3674	28.4	(1,2,-3)
38.01	2.3674	28.4	(1,2,1)
38.18	2.3570	100.0	(2,1,-2)
38.49	2.3387	32.1	(2,2,-1)
38.53	2.3367	53.8	(1,3,-2)
38.95	2.3122	28.1	(0,0,3)
39.86	2.2615	24.5	(0,3,-3)
39.86	2.2615	24.5	(0,3,0)
40.32	2.2369	11.8	(2,0,2)

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Energy Properties

Formation Energy/atom

-1.02384

eV/atom

Energy/atom

-15.00284

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0028

eV/atom

Volume/atom

19.74

Å³

c/a Ratio

1.3584

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

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 · 0.625

Element Family

3d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.8936

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4003

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.508

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.546

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.625

Related Tasks

Related computation task IDs (1)

aaahagva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203434

Reference Citation

The crystal structure and related material properties of Sc5As2Ru were obtained from the Materials Project database (MP-ID: mp-3203434, 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_Sc5As2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85415807
_cell_length_b   7.77806248
_cell_length_c   7.95247660
_cell_angle_alpha   119.27711231
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5As2Ru
_chemical_formula_sum   'Sc10 As4 Ru2'
_cell_volume   315.85413485
_cell_formula_units_Z   2
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  0.66269017  0.32537835  1.0
  Sc  Sc1  1  0.00000000  0.33730983  0.67462165  1.0
  Sc  Sc2  1  0.50000000  0.33730983  0.67462165  1.0
  Sc  Sc3  1  0.50000000  0.66269017  0.32537835  1.0
  Sc  Sc4  1  0.75000000  0.74324973  0.76813126  1.0
  Sc  Sc5  1  0.25000000  0.25675027  0.23186874  1.0
  Sc  Sc6  1  0.75000000  0.97511947  0.23186874  1.0
  Sc  Sc7  1  0.25000000  0.02488053  0.76813126  1.0
  Sc  Sc8  1  0.75000000  0.25091243  0.00000000  1.0
  Sc  Sc9  1  0.25000000  0.74908757  1.00000000  1.0
  As  As10  1  0.75000000  0.37803447  0.38772486  1.0
  As  As11  1  0.25000000  0.62196553  0.61227514  1.0
  As  As12  1  0.75000000  0.99030961  0.61227514  1.0
  As  As13  1  0.25000000  0.00969039  0.38772486  1.0
  Ru  Ru14  1  0.75000000  0.59083754  1.00000000  1.0
  Ru  Ru15  1  0.25000000  0.40916246  0.00000000  1.0

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