Er6Sc2PtAu9

High-Entropy Materials HEA

MP-ID: mp-3296035 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Er6Sc2PtAu9

MP-ID

mp-3296035

Elements

Sites

Density

13.4863

g/cm³

Volume

376.92

Å³

Cell a

7.7699

Cell b

7.7699

Cell c

7.7699

α Angle

66.32

β Angle

66.32

γ Angle

66.32

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
14.71	6.0238	1.8	(1,1,1)
23.10	3.8505	1.5	(2,1,1)
24.68	3.6066	1.7	(1,1,-1)
24.68	3.6066	3.5	(1,-1,1)
25.65	3.4727	8.5	(2,1,0)
26.14	3.4087	2.8	(2,0,0)
27.49	3.2443	1.6	(2,2,1)
29.66	3.0119	9.2	(2,2,2)
31.35	2.8536	7.3	(2,2,0)
32.56	2.7499	5.8	(1,0,-2)
32.56	2.7499	4.9	(2,0,-1)
33.71	2.6591	11.0	(2,1,-1)
33.71	2.6591	10.5	(2,-1,1)
34.79	2.5788	2.3	(3,1,1)
36.57	2.4574	100.0	(3,2,1)
36.62	2.4538	90.0	(2,-1,-1)
36.90	2.4362	1.0	(3,2,2)
37.98	2.3691	6.7	(1,3,0)
37.98	2.3691	13.5	(3,1,0)
39.66	2.2725	2.5	(2,2,-1)
39.66	2.2725	1.2	(3,0,0)
40.93	2.2047	10.8	(3,2,0)
41.83	2.1595	1.0	(3,3,2)
42.78	2.1136	1.8	(3,3,1)

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Energy Properties

Formation Energy/atom

-1.01742

eV/atom

Energy/atom

-41.74531

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.7453

eV/atom

Volume/atom

20.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.8022

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.339%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6218

smaller = more stable mixing

VEC

10.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296035

Reference Citation

The crystal structure and related material properties of Er6Sc2PtAu9 were obtained from the Materials Project database (MP-ID: mp-3296035, 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_Er6Sc2PtAu9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76984697
_cell_length_b   7.76984738
_cell_length_c   7.76984708
_cell_angle_alpha   66.32226494
_cell_angle_beta   66.32226079
_cell_angle_gamma   66.32225079
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6Sc2PtAu9
_chemical_formula_sum   'Er6 Sc2 Pt1 Au9'
_cell_volume   376.92490045
_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
  Er  Er0  1  0.89384413  0.17303573  0.63544589  1.0
  Er  Er1  1  0.63544589  0.89384413  0.17303573  1.0
  Er  Er2  1  0.17303573  0.63544589  0.89384413  1.0
  Er  Er3  1  0.10664109  0.80032153  0.39836284  1.0
  Er  Er4  1  0.39836284  0.10664109  0.80032153  1.0
  Er  Er5  1  0.80032153  0.39836284  0.10664109  1.0
  Sc  Sc6  1  0.65983296  0.65983296  0.65983296  1.0
  Sc  Sc7  1  0.33718009  0.33718009  0.33718009  1.0
  Pt  Pt8  1  0.80451065  0.80451065  0.80451065  1.0
  Au  Au9  1  0.01201077  0.01201077  0.01201077  1.0
  Au  Au10  1  0.49786972  0.49786972  0.49786972  1.0
  Au  Au11  1  0.18614344  0.18614344  0.18614344  1.0
  Au  Au12  1  0.93539586  0.53838048  0.32733886  1.0
  Au  Au13  1  0.32733886  0.93539586  0.53838048  1.0
  Au  Au14  1  0.53838048  0.32733886  0.93539586  1.0
  Au  Au15  1  0.06461436  0.43871322  0.69035838  1.0
  Au  Au16  1  0.69035838  0.06461436  0.43871322  1.0
  Au  Au17  1  0.43871322  0.69035838  0.06461436  1.0

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