ErCu4Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077290 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ErCu4Au

MP-ID

mp-1077290

Elements

Sites

Density

11.8698

g/cm³

Volume

86.51

Å³

Cell a

4.9644

Cell b

4.9644

Cell c

4.9644

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 10)

2θ	d (Å)	I	hkl
21.93	4.0534	16.6	(1,1,1)
36.19	2.4822	66.9	(2,1,1)
42.72	2.1168	100.0	(2,2,1)
44.71	2.0267	14.2	(2,2,2)
57.19	1.6107	4.4	(3,2,2)
65.09	1.4331	24.6	(3,3,2)
69.58	1.3511	30.4	(3,3,3)
76.80	1.2411	22.1	(4,2,2)
81.03	1.1867	3.8	(4,3,2)
87.97	1.1101	11.4	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.35113

eV/atom

Energy/atom

-4.39087

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6825

eV/atom

Volume/atom

14.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

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

Cu · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.9319

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.518%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3753

smaller = more stable mixing

VEC

11.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Cu-based Alloy

Matrix Element

Cu · 0.667

Related Tasks

Related computation task IDs (5)

aaadmvvl aaadsulx aaaemdlx aaaeusvm aaafssjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077290

Reference Citation

The crystal structure and related material properties of ErCu4Au were obtained from the Materials Project database (MP-ID: mp-1077290, 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_ErCu4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96438596
_cell_length_b   4.96438596
_cell_length_c   4.96438596
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErCu4Au
_chemical_formula_sum   'Er1 Cu4 Au1'
_cell_volume   86.51304925
_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  -0.00000000  0.00000000  -0.00000000  1.0
  Cu  Cu1  1  0.62434086  0.62434086  0.12697642  1.0
  Cu  Cu2  1  0.62434086  0.12697642  0.62434086  1.0
  Cu  Cu3  1  0.12697642  0.62434086  0.62434086  1.0
  Cu  Cu4  1  0.62434086  0.62434086  0.62434086  1.0
  Au  Au5  1  0.25000000  0.25000000  0.25000000  1.0

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