Pr6Sc4Al12Ir7

High-Entropy Materials HEA

MP-ID: mp-3295098 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Pr6Sc4Al12Ir7

MP-ID

mp-3295098

Elements

Sites

Density

8.1145

g/cm³

Volume

551.41

Å³

Cell a

9.2044

Cell b

9.2044

Cell c

9.2044

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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
19.29	4.6022	12.3	(1,-1,0)
19.29	4.6022	6.2	(2,1,1)
22.66	3.9248	2.4	(0,2,1)
22.66	3.9248	7.3	(2,1,0)
23.68	3.7577	6.1	(0,2,0)
23.68	3.7577	18.3	(2,2,2)
27.41	3.2543	74.3	(2,0,2)
27.41	3.2543	37.2	(2,2,0)
29.92	2.9863	29.8	(2,-1,0)
29.92	2.9863	6.0	(2,0,-1)
33.73	2.6571	10.6	(1,3,0)
33.73	2.6571	21.2	(3,3,2)
35.85	2.5051	9.8	(0,3,0)
35.85	2.5051	29.3	(3,2,0)
39.15	2.3011	50.0	(2,-2,0)
39.15	2.3011	100.0	(4,2,2)
41.02	2.2003	3.7	(3,-1,1)
41.02	2.2003	1.5	(2,1,-2)
41.63	2.1695	3.5	(1,-3,0)
41.63	2.1695	2.4	(3,0,-1)
43.99	2.0582	2.1	(4,1,3)
46.26	1.9624	3.0	(0,4,2)
46.26	1.9624	27.0	(2,-2,2)
46.26	1.9624	6.0	(2,2,-2)

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Energy Properties

Formation Energy/atom

-0.88660

eV/atom

Energy/atom

-23.96654

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9665

eV/atom

Volume/atom

19.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.8140

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.414

Element Family

PostTransition-Noble

Solute Fraction

0.586

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3074

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8700

J/mol·K

Ω Parameter

0.8083

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.975%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3745

smaller = more stable mixing

VEC

4.448

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.810

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9431

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmko

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295098

Reference Citation

The crystal structure and related material properties of Pr6Sc4Al12Ir7 were obtained from the Materials Project database (MP-ID: mp-3295098, 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_Pr6Sc4Al12Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.20443561
_cell_length_b   9.20443700
_cell_length_c   9.20443656
_cell_angle_alpha   59.99999802
_cell_angle_beta   59.99999301
_cell_angle_gamma   60.00000652
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr6Sc4Al12Ir7
_chemical_formula_sum   'Pr6 Sc4 Al12 Ir7'
_cell_volume   551.41248719
_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  0.70534735  0.70534735  0.29465265  1.0
  Pr  Pr1  1  0.29465265  0.70534735  0.29465265  1.0
  Pr  Pr2  1  0.70534735  0.29465265  0.29465265  1.0
  Pr  Pr3  1  0.29465265  0.29465265  0.70534735  1.0
  Pr  Pr4  1  0.70534735  0.29465265  0.70534735  1.0
  Pr  Pr5  1  0.29465265  0.70534735  0.70534735  1.0
  Sc  Sc6  1  0.88170673  0.88170673  0.35488080  1.0
  Sc  Sc7  1  0.88170673  0.35488080  0.88170673  1.0
  Sc  Sc8  1  0.35488080  0.88170673  0.88170673  1.0
  Sc  Sc9  1  0.88170673  0.88170673  0.88170673  1.0
  Al  Al10  1  0.12080788  0.12080788  0.63757535  1.0
  Al  Al11  1  0.12080788  0.63757535  0.12080788  1.0
  Al  Al12  1  0.63757535  0.12080788  0.12080788  1.0
  Al  Al13  1  0.12080788  0.12080788  0.12080788  1.0
  Al  Al14  1  0.67220167  0.67220167  0.98339599  1.0
  Al  Al15  1  0.67220167  0.98339599  0.67220167  1.0
  Al  Al16  1  0.98339599  0.67220167  0.67220167  1.0
  Al  Al17  1  0.67220167  0.67220167  0.67220167  1.0
  Al  Al18  1  0.32569091  0.32569091  0.02292628  1.0
  Al  Al19  1  0.32569091  0.02292628  0.32569091  1.0
  Al  Al20  1  0.02292628  0.32569091  0.32569091  1.0
  Al  Al21  1  0.32569091  0.32569091  0.32569091  1.0
  Ir  Ir22  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir23  1  0.00182838  0.00182838  0.49817162  1.0
  Ir  Ir24  1  0.49817162  0.00182838  0.49817162  1.0
  Ir  Ir25  1  0.00182838  0.49817162  0.49817162  1.0
  Ir  Ir26  1  0.49817162  0.49817162  0.00182838  1.0
  Ir  Ir27  1  0.00182838  0.49817162  0.00182838  1.0
  Ir  Ir28  1  0.49817162  0.00182838  0.00182838  1.0

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