PbAuO3
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-982245 · Space group: Pm-3m (#221)
Basic Information
Formula
PbAuO3
MP-ID
mp-982245
Elements
3
Sites
5
Density
10.5143
g/cm³
Volume
71.41
ų
Cell a
4.1488
Å
Cell b
4.1488
Å
Cell c
4.1488
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.47 | 2.9336 | 100.0 | (1,1,0) |
| 43.63 | 2.0744 | 26.0 | (2,0,0) |
| 54.15 | 1.6937 | 41.8 | (2,1,1) |
| 63.41 | 1.4668 | 16.8 | (2,2,0) |
| 71.97 | 1.3120 | 18.5 | (3,1,0) |
| 80.14 | 1.1977 | 5.8 | (2,2,2) |
| 88.10 | 1.1088 | 23.4 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.60292
eV/atom
Energy/atom
-4.96900
eV/atom
Energy above Hull
0.3295
eV/atom
Uncorrected Energy
-4.5568
eV/atom
Volume/atom
14.28
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
132.880
GPa
GVRH
48.968
GPa
Young's Modulus E
130.833
GPa
Poisson Ratio ν
0.336
Pugh Ratio K/G
2.714
Vickers Hardness Est.
3.059
GPa
Ductility
Brittle
Anisotropy
0.950
Lame λ
100.235
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
3.6533
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
49.820%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4968
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.909
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.374
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9500
Homogeneous Poisson ν
0.3360
Debye Temperature
308.4
K
Sound Velocity
2,421.8
m/s
Homogeneity
0.3360
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-982245
Reference Citation
The crystal structure and related material properties of PbAuO3 were obtained from the Materials Project database (MP-ID: mp-982245, 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_PbAuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14879600
_cell_length_b 4.14879600
_cell_length_c 4.14879600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbAuO3
_chemical_formula_sum 'Pb1 Au1 O3'
_cell_volume 71.41118538
_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
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1.0
Au Au1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
