PrY7(Sc3Pt4)4

High-Entropy Materials HEA

MP-ID: mp-3295628 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

PrY7(Sc3Pt4)4

MP-ID

mp-3295628

Elements

Sites

Density

9.8235

g/cm³

Volume

747.83

Å³

Cell a

7.3749

Cell b

7.3722

Cell c

13.7547

α Angle

90.08

β Angle

90.14

γ Angle

89.88

Space Group

Point Group

Crystal System

Triclinic

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
12.87	6.8773	1.9	(0,0,2)
13.62	6.5014	1.7	(0,1,-1)
16.99	5.2196	2.4	(1,1,0)
17.02	5.2082	2.1	(1,-1,0)
18.16	4.8843	2.1	(1,1,-1)
18.19	4.8758	3.1	(1,1,1)
18.21	4.8719	3.3	(1,-1,-1)
18.22	4.8695	4.0	(1,-1,1)
21.34	4.1630	20.1	(1,1,-2)
21.39	4.1534	27.0	(1,-1,-2)
21.40	4.1525	27.5	(1,1,2)
21.41	4.1505	21.9	(1,-1,2)
24.14	3.6874	3.4	(2,0,0)
24.14	3.6861	17.4	(0,2,0)
25.02	3.5596	1.1	(2,0,1)
25.83	3.4492	53.8	(1,1,-3)
25.88	3.4426	45.6	(1,-1,-3)
25.90	3.4402	55.7	(1,1,3)
25.90	3.4401	45.2	(1,-1,3)
25.91	3.4387	73.3	(0,0,4)
27.01	3.3008	12.0	(2,1,0)
27.02	3.3001	23.2	(1,2,0)
27.06	3.2950	15.4	(2,-1,0)
27.07	3.2943	28.0	(1,-2,0)

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Energy Properties

Formation Energy/atom

-1.25816

eV/atom

Energy/atom

-32.70772

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7077

eV/atom

Volume/atom

20.77

Å³

c/a Ratio

1.8651

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

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 · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.2487

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.651%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4905

smaller = more stable mixing

VEC

6.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-72.524

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfney

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295628

Reference Citation

The crystal structure and related material properties of PrY7(Sc3Pt4)4 were obtained from the Materials Project database (MP-ID: mp-3295628, 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_PrY7(Sc3Pt4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37489096
_cell_length_b   7.37222952
_cell_length_c   13.75469937
_cell_angle_alpha   90.07691991
_cell_angle_beta   90.13622591
_cell_angle_gamma   89.87501050
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrY7(Sc3Pt4)4
_chemical_formula_sum   'Pr1 Y7 Sc12 Pt16'
_cell_volume   747.83003674
_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
  Pr  Pr0  1  0.00376189  0.82661737  0.40563021  1.0
  Y  Y1  1  0.50270528  0.67535206  0.09379824  1.0
  Y  Y2  1  0.49556507  0.32513789  0.59663581  1.0
  Y  Y3  1  0.99684784  0.17476031  0.90431959  1.0
  Y  Y4  1  0.99495957  0.17694954  0.59879676  1.0
  Y  Y5  1  0.49779025  0.32417202  0.90423789  1.0
  Y  Y6  1  0.50234858  0.67352373  0.40350035  1.0
  Y  Y7  1  0.00312311  0.82567602  0.09530406  1.0
  Sc  Sc8  1  0.67866842  0.00015848  0.24795244  1.0
  Sc  Sc9  1  0.17929902  0.50060604  0.24812166  1.0
  Sc  Sc10  1  0.82107262  0.49946243  0.75139803  1.0
  Sc  Sc11  1  0.32032005  0.99979932  0.75105062  1.0
  Sc  Sc12  1  0.65482224  0.83226965  0.62456006  1.0
  Sc  Sc13  1  0.15754711  0.66633792  0.87654406  1.0
  Sc  Sc14  1  0.84304892  0.33359363  0.37537282  1.0
  Sc  Sc15  1  0.34343106  0.16691594  0.12257494  1.0
  Sc  Sc16  1  0.34594447  0.16805017  0.37454378  1.0
  Sc  Sc17  1  0.84202504  0.33475161  0.12286152  1.0
  Sc  Sc18  1  0.15925658  0.66328907  0.62612080  1.0
  Sc  Sc19  1  0.65884510  0.83507311  0.87576380  1.0
  Pt  Pt20  1  0.80545076  0.63803670  0.24726905  1.0
  Pt  Pt21  1  0.31295499  0.86148053  0.24768804  1.0
  Pt  Pt22  1  0.68992442  0.13926059  0.75010865  1.0
  Pt  Pt23  1  0.19159996  0.35999749  0.75155589  1.0
  Pt  Pt24  1  0.54238417  0.37174377  0.24905311  1.0
  Pt  Pt25  1  0.04550520  0.13240299  0.24749608  1.0
  Pt  Pt26  1  0.95637348  0.87083338  0.74966132  1.0
  Pt  Pt27  1  0.45754754  0.62770401  0.75126726  1.0
  Pt  Pt28  1  0.82186469  0.53768923  0.54351490  1.0
  Pt  Pt29  1  0.32406098  0.95776983  0.95795126  1.0
  Pt  Pt30  1  0.67108256  0.04614891  0.45949902  1.0
  Pt  Pt31  1  0.17678453  0.45769452  0.04131393  1.0
  Pt  Pt32  1  0.17785401  0.45128081  0.46039529  1.0
  Pt  Pt33  1  0.67738925  0.04256667  0.04138014  1.0
  Pt  Pt34  1  0.32415548  0.95999736  0.54468411  1.0
  Pt  Pt35  1  0.82368775  0.54289591  0.95807350  1.0

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