Dy6Sc8Al8Ir7

High-Entropy Materials HEA

MP-ID: mp-3296231 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Dy6Sc8Al8Ir7

MP-ID

mp-3296231

Elements

Sites

Density

8.6432

g/cm³

Volume

556.39

Å³

Cell a

9.2320

Cell b

9.2320

Cell c

9.2320

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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
13.56	6.5280	1.4	(1,1,0)
19.23	4.6160	11.2	(1,0,-1)
22.59	3.9366	5.2	(2,1,0)
23.61	3.7690	15.4	(2,2,2)
27.32	3.2640	67.3	(2,2,0)
29.83	2.9953	35.7	(2,0,-1)
33.63	2.6651	18.1	(3,1,0)
33.63	2.6651	9.1	(1,3,0)
35.73	2.5126	38.4	(3,2,0)
39.03	2.3080	100.0	(2,0,-2)
40.89	2.2069	4.1	(3,1,-1)
41.50	2.1760	8.8	(3,0,-1)
46.12	1.9683	29.3	(4,2,0)
48.30	1.8845	7.9	(4,4,4)
48.30	1.8845	2.6	(0,0,4)
49.88	1.8282	5.5	(3,0,-2)
50.40	1.8106	2.0	(5,3,2)
53.94	1.6998	10.1	(5,3,1)
56.38	1.6320	12.9	(4,4,0)
57.80	1.5951	11.5	(5,2,0)
57.80	1.5951	1.0	(2,2,-3)
58.28	1.5833	1.5	(5,1,0)
60.14	1.5387	15.3	(3,0,-3)
61.51	1.5076	4.1	(4,1,-2)

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Energy Properties

Formation Energy/atom

-0.90250

eV/atom

Energy/atom

-25.15943

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1594

eV/atom

Volume/atom

19.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0379

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.276

Element Family

3d-TM

Solute Fraction

0.724

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3796

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4700

J/mol·K

Ω Parameter

0.7052

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.679%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3643

smaller = more stable mixing

VEC

5.897

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.736

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9952

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfocd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296231

Reference Citation

The crystal structure and related material properties of Dy6Sc8Al8Ir7 were obtained from the Materials Project database (MP-ID: mp-3296231, 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_Dy6Sc8Al8Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23204245
_cell_length_b   9.23204240
_cell_length_c   9.23204209
_cell_angle_alpha   59.99999754
_cell_angle_beta   59.99999773
_cell_angle_gamma   60.00000034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy6Sc8Al8Ir7
_chemical_formula_sum   'Dy6 Sc8 Al8 Ir7'
_cell_volume   556.38875859
_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
  Dy  Dy0  1  0.69524647  0.69524647  0.30475353  1.0
  Dy  Dy1  1  0.30475353  0.69524647  0.30475353  1.0
  Dy  Dy2  1  0.69524647  0.30475353  0.30475353  1.0
  Dy  Dy3  1  0.30475353  0.30475353  0.69524647  1.0
  Dy  Dy4  1  0.69524647  0.30475353  0.69524647  1.0
  Dy  Dy5  1  0.30475353  0.69524647  0.69524647  1.0
  Sc  Sc6  1  0.87936470  0.87936470  0.36190791  1.0
  Sc  Sc7  1  0.87936470  0.36190791  0.87936470  1.0
  Sc  Sc8  1  0.36190791  0.87936470  0.87936470  1.0
  Sc  Sc9  1  0.87936470  0.87936470  0.87936470  1.0
  Sc  Sc10  1  0.12063530  0.12063530  0.63809209  1.0
  Sc  Sc11  1  0.12063530  0.63809209  0.12063530  1.0
  Sc  Sc12  1  0.63809209  0.12063530  0.12063530  1.0
  Sc  Sc13  1  0.12063530  0.12063530  0.12063530  1.0
  Al  Al14  1  0.67014612  0.67014612  0.98956165  1.0
  Al  Al15  1  0.67014612  0.98956165  0.67014612  1.0
  Al  Al16  1  0.98956165  0.67014612  0.67014612  1.0
  Al  Al17  1  0.67014612  0.67014612  0.67014612  1.0
  Al  Al18  1  0.32985388  0.32985388  0.01043835  1.0
  Al  Al19  1  0.32985388  0.01043835  0.32985388  1.0
  Al  Al20  1  0.01043835  0.32985388  0.32985388  1.0
  Al  Al21  1  0.32985388  0.32985388  0.32985388  1.0
  Ir  Ir22  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir23  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir24  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir25  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir26  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir27  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.00000000  1.0

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