PdAuO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-997051 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

PdAuO2

MP-ID

mp-997051

Elements

Sites

Density

10.2663

g/cm³

Volume

54.25

Å³

Cell a

3.2242

Cell b

3.2242

Cell c

6.3066

α Angle

75.19

β Angle

75.19

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
14.70	6.0256	15.1	(0,0,1)
29.65	3.0128	59.9	(0,0,2)
32.44	2.7595	15.0	(0,1,0)
32.44	2.7595	7.5	(1,0,0)
33.59	2.6678	100.0	(1,1,0)
33.59	2.6678	50.0	(1,0,1)
37.88	2.3754	84.7	(1,0,-1)
40.83	2.2099	3.5	(1,0,2)
45.14	2.0085	3.4	(0,0,3)
47.99	1.8959	3.7	(0,1,-2)
47.99	1.8959	1.8	(1,0,-2)
52.07	1.7565	48.5	(1,1,-2)
57.14	1.6121	12.5	(1,2,1)
57.14	1.6121	25.1	(1,-1,0)
59.34	1.5573	1.3	(1,2,0)
59.34	1.5573	2.6	(1,-1,1)
61.07	1.5175	19.5	(0,1,-3)
61.07	1.5175	9.8	(1,0,-3)
61.56	1.5064	7.7	(0,0,4)
65.69	1.4214	12.9	(1,2,-1)
65.69	1.4214	12.9	(1,-1,2)
65.69	1.4214	12.9	(2,1,-1)
65.96	1.4163	2.1	(1,0,4)
67.26	1.3920	1.8	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.57266

eV/atom

Energy/atom

-5.16008

eV/atom

Energy above Hull

0.0130

eV/atom

Uncorrected Energy

-21.7043

eV/atom

Volume/atom

13.56

Å³

c/a Ratio

1.9560

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7438

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013710

μB/Å³

Elastic Properties

K_VRH

133.776

GPa

G_VRH

-44.775

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.688

Pugh Ratio K/G

-2.988

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.339

Lame λ

163.626

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

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

1.1323

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.225%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5483

smaller = more stable mixing

VEC

7.250

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

0.500

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.3390

Homogeneous Poisson ν

0.6880

Homogeneity

0.6880

Related Tasks

Related computation task IDs (5)

aaadoakl aaaduohy aaaegzoi aaaetdkx aaafjdjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997051

Reference Citation

The crystal structure and related material properties of PdAuO2 were obtained from the Materials Project database (MP-ID: mp-997051, 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_PdAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22420622
_cell_length_b   3.22420691
_cell_length_c   6.30661699
_cell_angle_alpha   75.18961964
_cell_angle_beta   75.18961531
_cell_angle_gamma   59.99999606
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdAuO2
_chemical_formula_sum   'Pd1 Au1 O2'
_cell_volume   54.24740618
_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
  Pd  Pd0  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au1  1  0.00000000  -0.00000000  0.00000000  1.0
  O  O2  1  0.11216559  0.11216559  0.66350024  1.0
  O  O3  1  0.88783441  0.88783441  0.33649976  1.0

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