Basic Information
Formula
PbAuO2
MP-ID
mp-997043
Elements
3
Sites
8
Density
9.6234
g/cm³
Volume
150.52
ų
Cell a
6.5923
Å
Cell b
6.5923
Å
Cell c
6.5897
Å
α Angle
81.22
°
β Angle
81.22
°
γ Angle
32.17
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.61 | 6.5059 | 4.8 | (0,0,1) |
| 18.05 | 4.9158 | 2.0 | (1,1,1) |
| 21.21 | 4.1882 | 1.0 | (1,1,-1) |
| 28.55 | 3.1269 | 47.9 | (2,2,0) |
| 28.85 | 3.0942 | 47.4 | (1,1,2) |
| 29.47 | 3.0306 | 100.0 | (1,0,-1) |
| 33.00 | 2.7146 | 28.6 | (1,1,-2) |
| 34.07 | 2.6316 | 56.0 | (2,1,1) |
| 36.84 | 2.4395 | 3.3 | (1,0,2) |
| 38.58 | 2.3334 | 2.2 | (1,0,-2) |
| 40.71 | 2.2165 | 1.7 | (2,1,2) |
| 41.65 | 2.1686 | 2.2 | (0,0,3) |
| 41.86 | 2.1579 | 2.1 | (1,1,3) |
| 45.39 | 1.9983 | 1.1 | (2,1,-2) |
| 46.45 | 1.9550 | 1.1 | (1,1,-3) |
| 47.05 | 1.9316 | 1.1 | (2,2,3) |
| 47.94 | 1.8975 | 13.1 | (3,3,2) |
| 47.96 | 1.8969 | 28.4 | (3,2,-1) |
| 48.36 | 1.8822 | 23.2 | (1,0,3) |
| 49.08 | 1.8563 | 1.2 | (3,2,2) |
| 49.94 | 1.8263 | 13.5 | (1,-1,0) |
| 56.05 | 1.6407 | 8.6 | (3,3,-2) |
| 56.59 | 1.6265 | 5.6 | (0,0,4) |
| 56.77 | 1.6216 | 11.8 | (2,1,-3) |
Energy Properties
Formation Energy/atom
-0.95728
eV/atom
Energy/atom
-5.17789
eV/atom
Energy above Hull
0.0175
eV/atom
Uncorrected Energy
-4.8344
eV/atom
Volume/atom
18.82
ų
c/a Ratio
0.9996
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
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
3.1144
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.417%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5080
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.421
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997043
Reference Citation
The crystal structure and related material properties of PbAuO2 were obtained from the Materials Project database (MP-ID: mp-997043, 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_PbAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59227807
_cell_length_b 6.59227807
_cell_length_c 6.58967837
_cell_angle_alpha 81.21530353
_cell_angle_beta 81.21530353
_cell_angle_gamma 32.16634422
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbAuO2
_chemical_formula_sum 'Pb2 Au2 O4'
_cell_volume 150.52202067
_cell_formula_units_Z 2
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 0.50000000 0.50000000 0.00000000 1.0
Pb Pb1 1 0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.74926800 0.74926800 0.21355700 1.0
Au Au3 1 0.25073200 0.25073200 0.78644300 1.0
O O4 1 0.41323800 0.41323800 0.73148500 1.0
O O5 1 0.08785200 0.08785200 0.82605300 1.0
O O6 1 0.58676200 0.58676200 0.26851500 1.0
O O7 1 0.91214800 0.91214800 0.17394700 1.0
