Sc5(PaPt5)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292734 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Sc5(PaPt5)2

MP-ID

mp-3292734

Elements

Sites

Density

13.9091

g/cm³

Volume

629.80

Å³

Cell a

8.2238

Cell b

8.2239

Cell c

9.7602

α Angle

90.00

β Angle

90.00

γ Angle

107.43

Space Group

Cmce

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
13.36	6.6289	10.8	(1,-1,0)
14.48	6.1153	8.4	(1,0,1)
18.18	4.8801	20.5	(0,0,2)
18.23	4.8672	20.2	(1,1,0)
20.39	4.3556	2.9	(1,1,1)
21.44	4.1440	6.0	(1,0,2)
22.63	3.9300	3.6	(1,-1,2)
22.67	3.9232	1.8	(0,2,0)
22.67	3.9232	1.8	(2,0,0)
23.92	3.7202	3.2	(2,-1,1)
24.45	3.6402	2.6	(0,2,1)
24.45	3.6402	2.6	(2,0,1)
25.85	3.4462	31.7	(1,1,2)
26.90	3.3145	16.4	(2,-2,0)
28.76	3.1047	3.9	(2,-1,2)
29.73	3.0053	2.8	(1,0,3)
29.79	2.9993	2.7	(2,1,1)
33.12	2.7048	5.8	(1,1,3)
33.86	2.6476	10.2	(2,1,2)
33.99	2.6376	1.3	(1,-3,1)
33.99	2.6376	1.3	(3,-1,1)
35.48	2.5300	52.4	(2,-1,3)
35.53	2.5263	26.5	(0,3,1)
35.53	2.5263	26.5	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.25163

eV/atom

Energy/atom

-43.93290

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.9329

eV/atom

Volume/atom

18.52

Å³

c/a Ratio

1.1868

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

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

Pt · 0.588

Element Family

5d-TM

Solute Fraction

0.412

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9238

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6808

J/mol·K

Ω Parameter

0.2925

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.829%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4350

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.216

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8409

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.556

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.588

Related Tasks

Related computation task IDs (1)

aaahfixq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292734

Reference Citation

The crystal structure and related material properties of Sc5(PaPt5)2 were obtained from the Materials Project database (MP-ID: mp-3292734, 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_Sc5(PaPt5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22384479
_cell_length_b   8.22384616
_cell_length_c   9.76018791
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.42553087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5(PaPt5)2
_chemical_formula_sum   'Sc10 Pa4 Pt20'
_cell_volume   629.80359548
_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  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.50000000  0.50000000  0.50000000  1.0
  Sc  Sc2  1  0.00042105  0.50042105  0.25000000  1.0
  Sc  Sc3  1  0.99957895  0.49957895  0.75000000  1.0
  Sc  Sc4  1  0.49957895  0.99957895  0.75000000  1.0
  Sc  Sc5  1  0.50042105  0.00042105  0.25000000  1.0
  Sc  Sc6  1  0.30788059  0.30788059  0.19035360  1.0
  Sc  Sc7  1  0.69211941  0.69211941  0.80964640  1.0
  Sc  Sc8  1  0.19211941  0.19211941  0.69035360  1.0
  Sc  Sc9  1  0.80788059  0.80788059  0.30964640  1.0
  Pa  Pa10  1  0.68850862  0.31149138  0.00000000  1.0
  Pa  Pa11  1  0.31149138  0.68850862  0.00000000  1.0
  Pa  Pa12  1  0.81149138  0.18850862  0.50000000  1.0
  Pa  Pa13  1  0.18850862  0.81149138  0.50000000  1.0
  Pt  Pt14  1  0.85266932  0.14161650  0.20948793  1.0
  Pt  Pt15  1  0.14733068  0.85838350  0.79051207  1.0
  Pt  Pt16  1  0.64733068  0.35838350  0.70948793  1.0
  Pt  Pt17  1  0.64161650  0.35266932  0.29051207  1.0
  Pt  Pt18  1  0.35266932  0.64161650  0.29051207  1.0
  Pt  Pt19  1  0.35838350  0.64733068  0.70948793  1.0
  Pt  Pt20  1  0.85838350  0.14733068  0.79051207  1.0
  Pt  Pt21  1  0.14161650  0.85266932  0.20948793  1.0
  Pt  Pt22  1  0.93541570  0.64604036  0.99759914  1.0
  Pt  Pt23  1  0.06458430  0.35395964  0.00240086  1.0
  Pt  Pt24  1  0.56458430  0.85395964  0.49759914  1.0
  Pt  Pt25  1  0.14604036  0.43541570  0.50240086  1.0
  Pt  Pt26  1  0.43541570  0.14604036  0.50240086  1.0
  Pt  Pt27  1  0.85395964  0.56458430  0.49759914  1.0
  Pt  Pt28  1  0.35395964  0.06458430  0.00240086  1.0
  Pt  Pt29  1  0.64604036  0.93541570  0.99759914  1.0
  Pt  Pt30  1  0.10846345  0.10846345  0.39205698  1.0
  Pt  Pt31  1  0.89153655  0.89153655  0.60794302  1.0
  Pt  Pt32  1  0.39153655  0.39153655  0.89205698  1.0
  Pt  Pt33  1  0.60846345  0.60846345  0.10794302  1.0

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