Ho6Sc2InAu9

High-Entropy Materials HEA

MP-ID: mp-3294612 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Ho6Sc2InAu9

MP-ID

mp-3294612

Elements

Sites

Density

12.6200

g/cm³

Volume

390.40

Å³

Cell a

7.8648

Cell b

7.8648

Cell c

7.8648

α Angle

66.25

β Angle

66.25

γ Angle

66.25

Space Group

R-3

Point Group

-3

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
12.84	6.8955	4.2	(1,0,0)
20.67	4.2978	2.0	(1,0,-1)
24.40	3.6473	10.7	(1,1,-1)
25.35	3.5136	4.7	(2,1,0)
25.35	3.5136	2.0	(1,0,2)
25.84	3.4478	1.4	(0,2,0)
27.14	3.2851	4.6	(2,2,1)
29.27	3.0507	15.4	(2,2,2)
30.97	2.8875	2.1	(2,2,0)
30.97	2.8875	4.3	(2,0,2)
32.19	2.7809	3.6	(2,0,-1)
32.19	2.7809	7.2	(1,0,-2)
33.32	2.6893	10.8	(2,1,-1)
33.32	2.6893	21.6	(2,-1,1)
34.36	2.6100	1.2	(3,1,1)
34.36	2.6100	2.5	(1,3,1)
36.11	2.4877	74.1	(3,2,1)
36.11	2.4877	40.3	(2,1,3)
36.20	2.4813	100.0	(2,-1,-1)
37.53	2.3968	18.8	(3,1,0)
37.53	2.3968	9.4	(1,0,3)
40.43	2.2308	5.5	(3,2,0)
40.43	2.2308	11.0	(2,0,3)
42.24	2.1396	1.5	(3,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.95354

eV/atom

Energy/atom

-39.72733

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.7273

eV/atom

Volume/atom

21.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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 · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.8795

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.983%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6219

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.548

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294612

Reference Citation

The crystal structure and related material properties of Ho6Sc2InAu9 were obtained from the Materials Project database (MP-ID: mp-3294612, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ho6Sc2InAu9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86480179
_cell_length_b   7.86480104
_cell_length_c   7.86479926
_cell_angle_alpha   66.24845146
_cell_angle_beta   66.24845486
_cell_angle_gamma   66.24844168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho6Sc2InAu9
_chemical_formula_sum   'Ho6 Sc2 In1 Au9'
_cell_volume   390.39803662
_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
  Ho  Ho0  1  0.90038267  0.18530561  0.62377964  1.0
  Ho  Ho1  1  0.62377964  0.90038267  0.18530561  1.0
  Ho  Ho2  1  0.18530561  0.62377964  0.90038267  1.0
  Ho  Ho3  1  0.09961733  0.81469439  0.37622036  1.0
  Ho  Ho4  1  0.37622036  0.09961733  0.81469439  1.0
  Ho  Ho5  1  0.81469439  0.37622036  0.09961733  1.0
  Sc  Sc6  1  0.66461899  0.66461899  0.66461899  1.0
  Sc  Sc7  1  0.33538101  0.33538101  0.33538101  1.0
  In  In8  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au9  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au10  1  0.80963672  0.80963672  0.80963672  1.0
  Au  Au11  1  0.19036328  0.19036328  0.19036328  1.0
  Au  Au12  1  0.92999663  0.54527983  0.32324534  1.0
  Au  Au13  1  0.32324534  0.92999663  0.54527983  1.0
  Au  Au14  1  0.54527983  0.32324534  0.92999663  1.0
  Au  Au15  1  0.07000337  0.45472017  0.67675466  1.0
  Au  Au16  1  0.67675466  0.07000337  0.45472017  1.0
  Au  Au17  1  0.45472017  0.67675466  0.07000337  1.0

Get direct link