Er2PdAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983555 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Er2PdAu

MP-ID

mp-983555

Elements

Sites

Density

12.4226

g/cm³

Volume

85.27

Å³

Cell a

4.9405

Cell b

4.9405

Cell c

4.9405

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 8)

2θ	d (Å)	I	hkl
22.04	4.0339	4.3	(1,1,1)
36.37	2.4702	100.0	(2,1,1)
42.93	2.1066	2.6	(2,1,0)
52.38	1.7467	17.7	(2,2,0)
57.50	1.6029	1.1	(3,2,2)
65.44	1.4262	36.2	(3,3,2)
77.24	1.2351	11.3	(4,2,2)
88.51	1.1047	16.7	(4,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.94812

eV/atom

Energy/atom

-36.29719

eV/atom

Energy above Hull

0.0301

eV/atom

Uncorrected Energy

-36.2972

eV/atom

Volume/atom

21.32

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

94.432

GPa

G_VRH

33.306

GPa

Young's Modulus E

89.407

GPa

Poisson Ratio ν

0.342

Pugh Ratio K/G

2.835

Vickers Hardness Est.

1.594

GPa

Ductility

Brittle

Anisotropy

0.010

Lame λ

72.228

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

2.3405

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.047%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5776

smaller = more stable mixing

VEC

11.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.489

Family

Er-rich Multi-Component

Matrix Element

Er · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0100

Homogeneous Poisson ν

0.3420

Debye Temperature

252.9

Sound Velocity

1,839.0

m/s

Homogeneity

0.3420

Related Tasks

Related computation task IDs (5)

aaadnxuo aaadtsws aaaehflc aaaetcoo aaafjdkx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983555

Reference Citation

The crystal structure and related material properties of Er2PdAu were obtained from the Materials Project database (MP-ID: mp-983555, 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_Er2PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94047389
_cell_length_b   4.94047389
_cell_length_c   4.94047389
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2PdAu
_chemical_formula_sum   'Er2 Pd1 Au1'
_cell_volume   85.26893279
_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  0.50000000  0.50000000  0.50000000  1.0
  Er  Er1  1  -0.00000000  -0.00000000  0.00000000  1.0
  Pd  Pd2  1  0.75000000  0.75000000  0.75000000  1.0
  Au  Au3  1  0.25000000  0.25000000  0.25000000  1.0

Get direct link