Dy3Ho3(ScAu5)2

High-Entropy Materials HEA

MP-ID: mp-3296460 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Dy3Ho3(ScAu5)2

MP-ID

mp-3296460

Elements

Sites

Density

13.0993

g/cm³

Volume

385.61

Å³

Cell a

7.8174

Cell b

7.8174

Cell c

7.8174

α Angle

66.57

β Angle

66.57

γ Angle

66.57

Space Group

Point Group

Crystal System

Trigonal

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
14.65	6.0472	1.2	(1,1,1)
22.97	3.8713	3.1	(2,1,1)
24.45	3.6401	6.2	(1,1,-1)
25.46	3.4992	6.2	(2,1,0)
25.46	3.4992	3.1	(1,0,2)
25.91	3.4383	1.8	(2,0,0)
27.35	3.2604	1.5	(2,1,2)
29.54	3.0236	9.6	(2,2,2)
31.12	2.8742	2.9	(2,2,0)
31.12	2.8742	5.8	(2,0,2)
32.25	2.7757	11.4	(2,0,-1)
33.40	2.6831	7.1	(2,1,-1)
33.40	2.6831	14.2	(2,-1,1)
34.55	2.5959	2.0	(3,1,1)
36.27	2.4771	100.0	(2,-1,-1)
36.35	2.4715	36.4	(3,2,1)
36.35	2.4715	36.4	(3,1,2)
36.35	2.4715	36.4	(2,1,3)
37.67	2.3879	14.0	(3,1,0)
37.67	2.3879	7.0	(1,0,3)
40.62	2.2210	4.3	(3,2,0)
40.62	2.2210	8.5	(3,0,2)
42.53	2.1257	2.0	(3,3,1)
42.53	2.1257	4.0	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.96736

eV/atom

Energy/atom

-41.14714

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.1471

eV/atom

Volume/atom

21.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Au · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1679

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7102

J/mol·K

Ω Parameter

0.9625

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6379

smaller = more stable mixing

VEC

9.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.268

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296460

Reference Citation

The crystal structure and related material properties of Dy3Ho3(ScAu5)2 were obtained from the Materials Project database (MP-ID: mp-3296460, 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_Dy3Ho3(ScAu5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81740810
_cell_length_b   7.81740804
_cell_length_c   7.81740589
_cell_angle_alpha   66.57350283
_cell_angle_beta   66.57350459
_cell_angle_gamma   66.57349273
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Ho3(ScAu5)2
_chemical_formula_sum   'Dy3 Ho3 Sc2 Au10'
_cell_volume   385.60518866
_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  0.89197389  0.18977080  0.61933272  1.0
  Dy  Dy1  1  0.61933272  0.89197389  0.18977080  1.0
  Dy  Dy2  1  0.18977080  0.61933272  0.89197389  1.0
  Ho  Ho3  1  0.10823027  0.80958896  0.38083349  1.0
  Ho  Ho4  1  0.38083349  0.10823027  0.80958896  1.0
  Ho  Ho5  1  0.80958896  0.38083349  0.10823027  1.0
  Sc  Sc6  1  0.65972022  0.65972022  0.65972022  1.0
  Sc  Sc7  1  0.34024640  0.34024640  0.34024640  1.0
  Au  Au8  1  0.00087988  0.00087988  0.00087988  1.0
  Au  Au9  1  0.50001896  0.50001896  0.50001896  1.0
  Au  Au10  1  0.80769891  0.80769891  0.80769891  1.0
  Au  Au11  1  0.19132564  0.19132564  0.19132564  1.0
  Au  Au12  1  0.93714978  0.54843829  0.31894115  1.0
  Au  Au13  1  0.31894115  0.93714978  0.54843829  1.0
  Au  Au14  1  0.54843829  0.31894115  0.93714978  1.0
  Au  Au15  1  0.06342245  0.45146510  0.68096209  1.0
  Au  Au16  1  0.68096209  0.06342245  0.45146510  1.0
  Au  Au17  1  0.45146510  0.68096209  0.06342245  1.0

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