ScPa(AlPt)2

High-Entropy Materials HEA

MP-ID: mp-3292565 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

ScPa(AlPt)2

MP-ID

mp-3292565

Elements

Sites

Density

10.6168

g/cm³

Volume

337.89

Å³

Cell a

7.0172

Cell b

7.0041

Cell c

7.9409

α Angle

90.00

β Angle

90.00

γ Angle

120.03

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
11.14	7.9409	9.5	(0,0,1)
14.58	6.0752	10.6	(1,0,0)
14.59	6.0723	53.3	(1,-1,0)
14.61	6.0639	10.3	(0,1,0)
18.39	4.8251	8.0	(1,0,1)
18.39	4.8236	6.9	(1,-1,1)
18.41	4.8194	8.4	(0,1,1)
22.39	3.9705	5.5	(0,0,2)
25.39	3.5086	43.4	(2,-1,0)
25.42	3.5037	19.2	(1,1,0)
25.43	3.5020	77.6	(1,-2,0)
26.82	3.3236	70.4	(1,0,2)
26.83	3.3231	4.2	(1,-1,2)
26.84	3.3217	28.2	(0,1,2)
27.80	3.2093	3.5	(2,-1,1)
27.83	3.2056	3.6	(1,1,1)
27.84	3.2043	4.0	(1,-2,1)
29.40	3.0376	12.6	(2,0,0)
29.42	3.0361	10.5	(2,-2,0)
29.46	3.0319	12.8	(0,2,0)
31.53	2.8371	2.0	(2,0,1)
31.55	2.8359	1.6	(2,-2,1)
31.59	2.8325	2.1	(0,2,1)
33.87	2.6470	1.5	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.12086

eV/atom

Energy/atom

-35.23655

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.2366

eV/atom

Volume/atom

18.77

Å³

c/a Ratio

1.1316

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Al · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.4104

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3680

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.113

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfird

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292565

Reference Citation

The crystal structure and related material properties of ScPa(AlPt)2 were obtained from the Materials Project database (MP-ID: mp-3292565, 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_ScPa(AlPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01716111
_cell_length_b   7.00408818
_cell_length_c   7.94090124
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.03014308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPa(AlPt)2
_chemical_formula_sum   'Sc3 Pa3 Al6 Pt6'
_cell_volume   337.89478283
_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  0.59508098  0.99964055  0.25000000  1.0
  Sc  Sc1  1  0.41410069  0.41039691  0.25000000  1.0
  Sc  Sc2  1  0.40470517  0.40751150  0.75000000  1.0
  Pa  Pa3  1  0.99780751  0.58044430  0.75000000  1.0
  Pa  Pa4  1  0.00175704  0.57657237  0.25000000  1.0
  Pa  Pa5  1  0.57534435  0.99941023  0.75000000  1.0
  Al  Al6  1  0.00632042  0.23672558  0.49819791  1.0
  Al  Al7  1  0.74676255  0.75417040  0.00435088  1.0
  Al  Al8  1  0.00632042  0.23672558  0.00180209  1.0
  Al  Al9  1  0.25024887  0.01370614  0.49347144  1.0
  Al  Al10  1  0.25024887  0.01370614  0.00652856  1.0
  Al  Al11  1  0.74676255  0.75417040  0.49564912  1.0
  Pt  Pt12  1  0.32931849  0.67334291  0.49678947  1.0
  Pt  Pt13  1  0.67359352  0.33792499  0.49854179  1.0
  Pt  Pt14  1  0.67359352  0.33792499  0.00145821  1.0
  Pt  Pt15  1  0.00122883  0.99812136  0.25000000  1.0
  Pt  Pt16  1  0.99748473  0.99616074  0.75000000  1.0
  Pt  Pt17  1  0.32931849  0.67334291  0.00321053  1.0

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