Sc3RuC4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8996 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sc3RuC4

MP-ID

mp-8996

Elements

Sites

Density

5.0964

g/cm³

Volume

92.53

Å³

Cell a

3.3210

Cell b

4.4958

Cell c

6.7983

α Angle

109.31

β Angle

104.14

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.29	6.1973	35.7	(0,0,1)
21.02	4.2264	24.6	(0,1,0)
27.81	3.2078	7.3	(1,0,0)
28.81	3.0987	12.2	(0,0,2)
33.55	2.6712	1.7	(1,-1,0)
34.66	2.5884	14.7	(1,0,1)
36.63	2.4530	100.0	(1,-1,1)
40.11	2.2479	20.4	(0,2,-1)
41.60	2.1708	9.2	(0,1,2)
41.60	2.1708	9.2	(0,1,-3)
42.79	2.1132	5.0	(0,2,0)
43.82	2.0658	14.5	(0,0,3)
44.80	2.0232	32.6	(1,-1,2)
45.67	1.9865	1.2	(1,0,2)
50.14	1.8196	6.0	(0,2,1)
50.14	1.8196	6.0	(0,2,-3)
54.03	1.6972	11.6	(1,-2,-1)
54.03	1.6972	3.9	(1,2,-3)
55.33	1.6605	11.4	(2,0,-1)
56.30	1.6341	2.4	(1,1,2)
56.30	1.6341	2.4	(1,-1,3)
57.46	1.6039	2.0	(2,0,0)
59.13	1.5625	4.3	(1,0,3)
59.68	1.5493	1.1	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.46676

eV/atom

Energy/atom

-8.61623

eV/atom

Energy above Hull

0.0020

eV/atom

Uncorrected Energy

-12.9998

eV/atom

Volume/atom

11.57

Å³

c/a Ratio

2.0471

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

182.544

GPa

G_VRH

108.952

GPa

Young's Modulus E

272.618

GPa

Poisson Ratio ν

0.251

Pugh Ratio K/G

1.675

Vickers Hardness Est.

14.005

GPa

Ductility

Ductile

Anisotropy

0.415

Lame λ

109.909

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.2540

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.423%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5534

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-93.046

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.529

Family

Interstitial Alloy

Matrix Element

C · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4150

Homogeneous Poisson ν

0.2510

Debye Temperature

675.7

Sound Velocity

5,133.8

m/s

Homogeneity

0.2510

Related Tasks

Related computation task IDs (5)

aaadmohm aaadssdh aaaemlnu aaaeussw aaafdiun

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8996

Reference Citation

The crystal structure and related material properties of Sc3RuC4 were obtained from the Materials Project database (MP-ID: mp-8996, 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_Sc3RuC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32094711
_cell_length_b   4.49582407
_cell_length_c   6.79831911
_cell_angle_alpha   109.30865287
_cell_angle_beta   104.13737455
_cell_angle_gamma   90.00000290
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3RuC4
_chemical_formula_sum   'Sc3 Ru1 C4'
_cell_volume   92.52853829
_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  0.81047109  0.81047109  0.62094118  1.0
  Sc  Sc1  1  0.18952891  0.18952891  0.37905882  1.0
  Sc  Sc2  1  -0.00000000  0.50000000  -0.00000000  1.0
  Ru  Ru3  1  0.50000000  -0.00000000  -0.00000000  1.0
  C  C4  1  0.62931727  0.78806408  0.25863355  1.0
  C  C5  1  0.37068273  0.21193592  0.74136645  1.0
  C  C6  1  0.37068273  0.52942953  0.74136645  1.0
  C  C7  1  0.62931727  0.47057047  0.25863355  1.0

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