Er2ZnAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983908 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Er2ZnAu

MP-ID

mp-983908

Elements

Sites

Density

11.3334

g/cm³

Volume

87.46

Å³

Cell a

4.9824

Cell b

4.9824

Cell c

4.9824

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
21.85	4.0681	10.1	(1,1,1)
25.28	3.5231	1.3	(1,1,0)
36.05	2.4912	100.0	(2,1,1)
42.55	2.1245	5.7	(2,2,1)
51.91	1.7615	17.7	(2,2,0)
56.97	1.6165	2.5	(3,2,2)
64.82	1.4383	36.3	(3,3,2)
69.29	1.3560	2.0	(3,3,3)
76.47	1.2456	11.3	(4,2,2)
80.67	1.1910	2.0	(4,3,2)
87.57	1.1141	16.6	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.67695

eV/atom

Energy/atom

-32.51356

eV/atom

Energy above Hull

0.0183

eV/atom

Uncorrected Energy

-32.5136

eV/atom

Volume/atom

21.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

77.836

GPa

G_VRH

35.198

GPa

Young's Modulus E

91.762

GPa

Poisson Ratio ν

0.304

Pugh Ratio K/G

2.211

Vickers Hardness Est.

3.346

GPa

Ductility

Brittle

Anisotropy

0.165

Lame λ

54.371

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.1679

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.684%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5308

smaller = more stable mixing

VEC

11.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.616

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.496

Family

Er-rich Multi-Component

Matrix Element

Er · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1650

Homogeneous Poisson ν

0.3040

Debye Temperature

275.7

Sound Velocity

1,969.3

m/s

Homogeneity

0.3040

Related Tasks

Related computation task IDs (5)

aaadobhl aaaduqut aaaegywz aaaetfrb aaafxeqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983908

Reference Citation

The crystal structure and related material properties of Er2ZnAu were obtained from the Materials Project database (MP-ID: mp-983908, 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…

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Raw CIF Data

# generated using pymatgen
data_Er2ZnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98234788
_cell_length_b   4.98234788
_cell_length_c   4.98234788
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2ZnAu
_chemical_formula_sum   'Er2 Zn1 Au1'
_cell_volume   87.45550355
_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  0.49999900  0.49999900  0.49999900  1.0
  Er  Er1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Zn  Zn2  1  0.75000000  0.75000000  0.75000000  1.0
  Au  Au3  1  0.25000000  0.25000000  0.25000000  1.0

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