Basic Information
Formula
PbAuO2
MP-ID
mp-997015
Elements
3
Sites
8
Density
9.5200
g/cm³
Volume
152.16
ų
Cell a
3.7510
Å
Cell b
3.7510
Å
Cell c
12.4870
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 27.46 | 3.2485 | 5.9 | (1,0,-1,0) |
| 28.39 | 3.1439 | 16.8 | (1,-1,0,1) |
| 28.39 | 3.1439 | 33.6 | (1,0,-1,1) |
| 28.59 | 3.1217 | 33.8 | (0,0,0,4) |
| 31.03 | 2.8818 | 100.0 | (1,0,-1,2) |
| 35.04 | 2.5609 | 5.7 | (1,-1,0,3) |
| 35.04 | 2.5609 | 11.3 | (1,0,-1,3) |
| 40.06 | 2.2509 | 7.8 | (1,0,-1,4) |
| 45.83 | 1.9799 | 12.9 | (1,0,-1,5) |
| 48.54 | 1.8755 | 21.0 | (2,-1,-1,0) |
| 48.54 | 1.8755 | 10.5 | (1,1,-2,0) |
| 52.20 | 1.7524 | 27.6 | (1,0,-1,6) |
| 57.19 | 1.6107 | 7.0 | (2,0,-2,1) |
| 57.31 | 1.6077 | 20.6 | (2,-1,-1,4) |
| 57.31 | 1.6077 | 10.3 | (1,1,-2,4) |
| 58.74 | 1.5719 | 17.2 | (2,0,-2,2) |
| 59.08 | 1.5636 | 6.6 | (1,0,-1,7) |
| 59.20 | 1.5609 | 4.9 | (0,0,0,8) |
| 61.26 | 1.5131 | 1.3 | (2,-2,0,3) |
| 61.26 | 1.5131 | 2.5 | (2,0,-2,3) |
| 64.69 | 1.4409 | 1.3 | (2,0,-2,4) |
| 66.45 | 1.4069 | 1.6 | (1,0,-1,8) |
| 68.97 | 1.3616 | 1.3 | (2,-2,0,5) |
| 68.97 | 1.3616 | 2.5 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
-0.94992
eV/atom
Energy/atom
-5.17053
eV/atom
Energy above Hull
0.0248
eV/atom
Uncorrected Energy
-4.8270
eV/atom
Volume/atom
19.02
ų
c/a Ratio
3.3289
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0098
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.492
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997015
Reference Citation
The crystal structure and related material properties of PbAuO2 were obtained from the Materials Project database (MP-ID: mp-997015, 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 3.75104452
_cell_length_b 3.75104452
_cell_length_c 12.48695200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000925
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbAuO2
_chemical_formula_sum 'Pb2 Au2 O4'
_cell_volume 152.15683707
_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 0.00000000 0.00000000 0.00000000 1.0
Pb Pb1 1 0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.66666700 0.33333300 0.75000000 1.0
Au Au3 1 0.33333300 0.66666700 0.25000000 1.0
O O4 1 0.66666700 0.33333300 0.58917700 1.0
O O5 1 0.33333300 0.66666700 0.08917700 1.0
O O6 1 0.33333300 0.66666700 0.41082300 1.0
O O7 1 0.66666700 0.33333300 0.91082300 1.0
