Er6Sc2HgAu9

High-Entropy Materials HEA

MP-ID: mp-3296793 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Er6Sc2HgAu9

MP-ID

mp-3296793

Elements

Sites

Density

13.2597

g/cm³

Volume

384.06

Å³

Cell a

7.8096

Cell b

7.8096

Cell c

7.8096

α Angle

66.52

β Angle

66.52

γ Angle

66.52

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
14.66	6.0442	1.8	(1,1,1)
22.99	3.8681	3.6	(2,1,1)
24.50	3.6338	7.5	(1,1,-1)
25.49	3.4945	4.1	(2,1,0)
25.49	3.4945	8.2	(2,0,1)
25.96	3.4329	1.3	(0,0,2)
25.96	3.4329	2.6	(2,0,0)
27.37	3.2580	1.8	(2,1,2)
29.56	3.0221	13.7	(2,2,2)
31.16	2.8706	3.4	(2,2,0)
31.16	2.8706	6.8	(2,0,2)
32.31	2.7709	3.0	(1,0,-2)
32.31	2.7709	10.9	(2,0,-1)
33.45	2.6786	10.3	(2,1,-1)
33.45	2.6786	20.5	(2,-1,1)
34.59	2.5930	3.3	(3,1,1)
36.33	2.4727	43.8	(1,1,-2)
36.33	2.4727	87.6	(2,-1,-1)
36.38	2.4693	46.2	(2,3,1)
36.38	2.4693	100.0	(3,2,1)
37.73	2.3845	29.9	(3,1,0)
40.68	2.2182	5.3	(3,2,0)
40.68	2.2182	10.5	(3,0,2)
42.57	2.1237	2.1	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.93619

eV/atom

Energy/atom

-41.54630

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.5463

eV/atom

Volume/atom

21.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

0.9000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6172

smaller = more stable mixing

VEC

10.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.318

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoxt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296793

Reference Citation

The crystal structure and related material properties of Er6Sc2HgAu9 were obtained from the Materials Project database (MP-ID: mp-3296793, 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_Er6Sc2HgAu9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.80955005
_cell_length_b   7.80955043
_cell_length_c   7.80955006
_cell_angle_alpha   66.51660409
_cell_angle_beta   66.51660761
_cell_angle_gamma   66.51659368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6Sc2HgAu9
_chemical_formula_sum   'Er6 Sc2 Hg1 Au9'
_cell_volume   384.05704611
_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  0.89622397  0.18875878  0.62052181  1.0
  Er  Er1  1  0.62052181  0.89622397  0.18875878  1.0
  Er  Er2  1  0.18875878  0.62052181  0.89622397  1.0
  Er  Er3  1  0.10377603  0.81124122  0.37947819  1.0
  Er  Er4  1  0.37947819  0.10377603  0.81124122  1.0
  Er  Er5  1  0.81124122  0.37947819  0.10377603  1.0
  Sc  Sc6  1  0.66312880  0.66312880  0.66312880  1.0
  Sc  Sc7  1  0.33687120  0.33687120  0.33687120  1.0
  Hg  Hg8  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au9  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au10  1  0.81044011  0.81044011  0.81044011  1.0
  Au  Au11  1  0.18955989  0.18955989  0.18955989  1.0
  Au  Au12  1  0.93402998  0.54827064  0.31882234  1.0
  Au  Au13  1  0.31882234  0.93402998  0.54827064  1.0
  Au  Au14  1  0.54827064  0.31882234  0.93402998  1.0
  Au  Au15  1  0.06597002  0.45172936  0.68117766  1.0
  Au  Au16  1  0.68117766  0.06597002  0.45172936  1.0
  Au  Au17  1  0.45172936  0.68117766  0.06597002  1.0

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