Sc4Ga4PtRh3

High-Entropy Materials HEA

MP-ID: mp-3294834 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc4Ga4PtRh3

MP-ID

mp-3294834

Elements

Sites

Density

7.8465

g/cm³

Volume

203.70

Å³

Cell a

4.3014

Cell b

6.3711

Cell c

7.4329

α Angle

90.07

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
11.91	7.4329	9.8	(0,0,1)
13.90	6.3711	7.0	(0,1,0)
18.33	4.8401	17.1	(0,1,-1)
18.35	4.8345	4.8	(0,1,1)
20.65	4.3014	3.3	(1,0,0)
23.90	3.7230	53.4	(1,0,1)
23.94	3.7165	12.7	(0,0,2)
24.98	3.5650	4.2	(1,1,0)
27.75	3.2152	15.7	(1,1,-1)
27.76	3.2136	17.5	(1,1,1)
27.78	3.2118	20.6	(0,1,-2)
27.80	3.2086	20.4	(0,1,2)
28.01	3.1856	48.3	(0,2,0)
30.52	2.9292	2.5	(0,2,-1)
31.82	2.8122	2.8	(1,0,2)
34.86	2.5735	20.8	(1,1,-2)
34.89	2.5719	24.7	(1,1,2)
35.05	2.5600	16.6	(1,2,0)
37.13	2.4211	66.2	(1,2,-1)
37.15	2.4200	10.2	(0,2,-2)
37.16	2.4197	57.9	(1,2,1)
37.20	2.4173	12.9	(0,2,2)
38.99	2.3101	6.9	(0,1,-3)
39.02	2.3083	1.6	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.99012

eV/atom

Energy/atom

-18.92857

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9286

eV/atom

Volume/atom

16.97

Å³

c/a Ratio

1.7280

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.3569

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.836%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3756

smaller = more stable mixing

VEC

5.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.996

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294834

Reference Citation

The crystal structure and related material properties of Sc4Ga4PtRh3 were obtained from the Materials Project database (MP-ID: mp-3294834, 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_Sc4Ga4PtRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30140331
_cell_length_b   6.37109990
_cell_length_c   7.43290824
_cell_angle_alpha   90.06640191
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Ga4PtRh3
_chemical_formula_sum   'Sc4 Ga4 Pt1 Rh3'
_cell_volume   203.69626244
_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  0.25000000  0.02249413  0.31503902  1.0
  Sc  Sc1  1  0.25000000  0.52624432  0.18760808  1.0
  Sc  Sc2  1  0.75000000  0.97839686  0.68689993  1.0
  Sc  Sc3  1  0.75000000  0.47884413  0.80860994  1.0
  Ga  Ga4  1  0.25000000  0.15717066  0.93028791  1.0
  Ga  Ga5  1  0.25000000  0.66048391  0.56640156  1.0
  Ga  Ga6  1  0.75000000  0.83344876  0.06650837  1.0
  Ga  Ga7  1  0.75000000  0.34347658  0.43539244  1.0
  Pt  Pt8  1  0.75000000  0.23463178  0.10958945  1.0
  Rh  Rh9  1  0.25000000  0.26345973  0.60776037  1.0
  Rh  Rh10  1  0.25000000  0.75982659  0.89251894  1.0
  Rh  Rh11  1  0.75000000  0.74152153  0.39338500  1.0

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