Sc4Ga6RuRh

High-Entropy Materials HEA

MP-ID: mp-3294868 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Sc4Ga6RuRh

MP-ID

mp-3294868

Elements

Sites

Density

6.6702

g/cm³

Volume

199.69

Å³

Cell a

5.2435

Cell b

5.2435

Cell c

8.3868

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
19.55	4.5410	71.7	(1,0,-1,0)
21.19	4.1934	4.0	(0,0,0,2)
22.26	3.9932	17.4	(1,0,-1,1)
28.98	3.0807	7.3	(1,0,-1,2)
34.20	2.6217	19.3	(2,-1,-1,0)
34.20	2.6217	9.6	(1,1,-2,0)
37.79	2.3806	50.8	(1,0,-1,3)
39.70	2.2705	1.1	(2,-2,0,0)
39.70	2.2705	2.2	(2,0,-2,0)
40.58	2.2230	100.0	(2,-1,-1,2)
40.58	2.2230	50.0	(1,1,-2,2)
41.19	2.1916	36.8	(2,-2,0,1)
41.19	2.1916	73.6	(2,0,-2,1)
43.15	2.0967	40.8	(0,0,0,4)
45.43	1.9966	38.6	(2,-2,0,2)
45.43	1.9966	19.3	(2,0,-2,2)
47.78	1.9036	25.7	(1,0,-1,4)
51.88	1.7624	6.5	(2,-2,0,3)
51.88	1.7624	13.0	(2,0,-2,3)
53.38	1.7163	1.9	(2,-3,1,0)
53.38	1.7163	7.6	(3,-1,-2,0)
53.38	1.7163	1.9	(2,1,-3,0)
54.58	1.6815	1.4	(3,-2,-1,1)
54.58	1.6815	1.4	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.76329

eV/atom

Energy/atom

-14.41423

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4142

eV/atom

Volume/atom

16.64

Å³

c/a Ratio

1.5995

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0458

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.3768

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.934%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3041

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.835

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmbs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294868

Reference Citation

The crystal structure and related material properties of Sc4Ga6RuRh were obtained from the Materials Project database (MP-ID: mp-3294868, 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_Sc4Ga6RuRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24344501
_cell_length_b   5.24344554
_cell_length_c   8.38682799
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Ga6RuRh
_chemical_formula_sum   'Sc4 Ga6 Ru1 Rh1'
_cell_volume   199.69252438
_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  0.33333300  0.66666700  0.05600986  1.0
  Sc  Sc1  1  0.66666700  0.33333300  0.55113469  1.0
  Sc  Sc2  1  0.33333300  0.66666700  0.44886531  1.0
  Sc  Sc3  1  0.66666700  0.33333300  0.94399014  1.0
  Ga  Ga4  1  0.83223378  0.66446657  0.25038916  1.0
  Ga  Ga5  1  0.16776622  0.83223378  0.74961084  1.0
  Ga  Ga6  1  0.66446657  0.83223378  0.74961084  1.0
  Ga  Ga7  1  0.33553343  0.16776622  0.25038916  1.0
  Ga  Ga8  1  0.83223378  0.16776622  0.25038916  1.0
  Ga  Ga9  1  0.16776622  0.33553343  0.74961084  1.0
  Ru  Ru10  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh11  1  0.00000000  0.00000000  0.50000000  1.0

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