Basic Information
Formula
PbAuO2
MP-ID
mp-997025
Elements
3
Sites
4
Density
9.5192
g/cm³
Volume
76.09
ų
Cell a
6.6055
Å
Cell b
6.6055
Å
Cell c
6.6055
Å
α Angle
33.00
°
β Angle
33.00
°
γ Angle
33.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 28.61 | 3.1201 | 29.9 | (2,2,2) |
| 29.09 | 3.0698 | 100.0 | (1,1,0) |
| 33.57 | 2.6692 | 57.0 | (2,1,1) |
| 47.91 | 1.8989 | 27.5 | (3,3,2) |
| 48.52 | 1.8761 | 27.9 | (1,0,-1) |
| 56.75 | 1.6221 | 11.5 | (4,3,3) |
| 56.75 | 1.6221 | 5.7 | (3,3,4) |
| 57.30 | 1.6078 | 9.1 | (3,2,1) |
| 57.30 | 1.6078 | 18.2 | (3,1,2) |
| 57.58 | 1.6008 | 15.1 | (2,0,0) |
| 59.23 | 1.5600 | 4.4 | (4,4,4) |
| 60.30 | 1.5349 | 3.8 | (2,2,0) |
| 60.30 | 1.5349 | 7.6 | (2,0,2) |
| 70.57 | 1.3346 | 5.8 | (4,2,2) |
| 70.57 | 1.3346 | 2.9 | (2,2,4) |
| 77.14 | 1.2366 | 1.9 | (5,5,4) |
| 77.14 | 1.2366 | 3.8 | (5,4,5) |
| 77.84 | 1.2271 | 2.3 | (4,4,2) |
| 77.84 | 1.2271 | 4.6 | (4,2,4) |
| 78.55 | 1.2178 | 4.2 | (2,1,-1) |
| 78.55 | 1.2178 | 8.4 | (2,-1,1) |
| 79.99 | 1.1995 | 3.8 | (5,4,3) |
| 79.99 | 1.1995 | 7.7 | (5,3,4) |
| 80.92 | 1.1880 | 6.9 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.94998
eV/atom
Energy/atom
-5.17059
eV/atom
Energy above Hull
0.0248
eV/atom
Uncorrected Energy
-4.8271
eV/atom
Volume/atom
19.02
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
0.0041
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
KVRH
68.491
GPa
GVRH
17.253
GPa
Young's Modulus E
47.750
GPa
Poisson Ratio ν
0.384
Pugh Ratio K/G
3.970
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.442
Lame λ
56.989
GPa
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
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.4420
Homogeneous Poisson ν
0.3840
Debye Temperature
173.9
K
Sound Velocity
1,520.6
m/s
Homogeneity
0.3840
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997025
Reference Citation
The crystal structure and related material properties of PbAuO2 were obtained from the Materials Project database (MP-ID: mp-997025, 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 6.60545297
_cell_length_b 6.60545297
_cell_length_c 6.60545249
_cell_angle_alpha 33.00114435
_cell_angle_beta 33.00114435
_cell_angle_gamma 33.00113985
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbAuO2
_chemical_formula_sum 'Pb1 Au1 O2'
_cell_volume 76.08529422
_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 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.10738200 0.10738200 0.10738200 1.0
O O3 1 0.89261800 0.89261800 0.89261800 1.0
