Basic Information
Formula
PdAuO2
MP-ID
mp-997099
Elements
3
Sites
8
Density
10.2729
g/cm³
Volume
108.42
ų
Cell a
3.2221
Å
Cell b
3.2221
Å
Cell c
12.0591
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 |
|---|---|---|---|
| 14.69 | 6.0296 | 20.2 | (0,0,0,2) |
| 29.63 | 3.0148 | 80.1 | (0,0,0,4) |
| 32.95 | 2.7186 | 50.0 | (1,-1,0,1) |
| 32.95 | 2.7186 | 100.0 | (1,0,-1,1) |
| 35.45 | 2.5324 | 47.0 | (1,-1,0,2) |
| 35.45 | 2.5324 | 94.0 | (1,0,-1,2) |
| 39.31 | 2.2923 | 18.7 | (1,-1,0,3) |
| 39.31 | 2.2923 | 37.3 | (1,0,-1,3) |
| 45.11 | 2.0099 | 4.5 | (0,0,0,6) |
| 49.98 | 1.8247 | 15.6 | (1,-1,0,5) |
| 49.98 | 1.8247 | 31.2 | (1,0,-1,5) |
| 56.42 | 1.6309 | 15.2 | (1,-1,0,6) |
| 56.42 | 1.6309 | 30.4 | (1,0,-1,6) |
| 57.18 | 1.6111 | 33.5 | (2,-1,-1,0) |
| 57.18 | 1.6111 | 16.7 | (1,1,-2,0) |
| 59.38 | 1.5565 | 3.4 | (2,-1,-1,2) |
| 59.38 | 1.5565 | 1.7 | (1,1,-2,2) |
| 61.52 | 1.5074 | 10.3 | (0,0,0,8) |
| 63.46 | 1.4659 | 7.4 | (1,-1,0,7) |
| 63.46 | 1.4659 | 14.8 | (1,0,-1,7) |
| 65.72 | 1.4209 | 34.4 | (2,-1,-1,4) |
| 65.72 | 1.4209 | 17.2 | (1,1,-2,4) |
| 67.59 | 1.3860 | 6.2 | (2,-2,0,1) |
| 67.59 | 1.3860 | 12.4 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
-0.57337
eV/atom
Energy/atom
-5.16079
eV/atom
Energy above Hull
0.0123
eV/atom
Uncorrected Energy
-21.7048
eV/atom
Volume/atom
13.55
ų
c/a Ratio
3.7426
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.5117
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.013940
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
0.500
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997099
Reference Citation
The crystal structure and related material properties of PdAuO2 were obtained from the Materials Project database (MP-ID: mp-997099, 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 3.22212261
_cell_length_b 3.22212261
_cell_length_c 12.05909340
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002399
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdAuO2
_chemical_formula_sum 'Pd2 Au2 O4'
_cell_volume 108.42496982
_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
Pd Pd0 1 -0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 -0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.33333300 0.66666700 0.24993212 1.0
Au Au3 1 0.66666700 0.33333300 0.75006788 1.0
O O4 1 0.33333300 0.66666700 0.08188310 1.0
O O5 1 0.66666700 0.33333300 0.91811690 1.0
O O6 1 0.33333300 0.66666700 0.41801373 1.0
O O7 1 0.66666700 0.33333300 0.58198627 1.0
