Basic Information
Formula
PdAuO2
MP-ID
mp-997090
Elements
3
Sites
8
Density
10.0294
g/cm³
Volume
111.06
ų
Cell a
3.0461
Å
Cell b
6.1795
Å
Cell c
6.4099
Å
α Angle
108.08
°
β Angle
103.75
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 15.02 | 5.8999 | 23.7 | (0,0,1) |
| 15.13 | 5.8556 | 16.3 | (0,1,0) |
| 17.60 | 5.0383 | 29.0 | (0,1,-1) |
| 29.22 | 3.0559 | 14.8 | (0,1,-2) |
| 29.41 | 3.0374 | 100.0 | (0,2,-1) |
| 30.30 | 2.9500 | 97.3 | (0,0,2) |
| 30.30 | 2.9494 | 1.3 | (1,0,0) |
| 30.53 | 2.9278 | 11.2 | (0,2,0) |
| 32.89 | 2.7230 | 22.0 | (1,1,-1) |
| 35.14 | 2.5535 | 83.1 | (1,1,0) |
| 35.14 | 2.5535 | 83.1 | (1,-1,-1) |
| 37.34 | 2.4084 | 1.8 | (1,0,1) |
| 37.34 | 2.4084 | 1.8 | (1,0,-2) |
| 37.50 | 2.3985 | 46.0 | (1,-1,1) |
| 37.50 | 2.3985 | 46.0 | (1,1,-2) |
| 38.30 | 2.3500 | 1.0 | (0,1,2) |
| 38.44 | 2.3416 | 49.5 | (0,2,1) |
| 41.70 | 2.1662 | 7.5 | (1,2,-1) |
| 41.70 | 2.1662 | 7.5 | (1,-2,0) |
| 43.33 | 2.0882 | 1.9 | (1,1,1) |
| 43.33 | 2.0882 | 1.9 | (1,-1,-2) |
| 43.62 | 2.0751 | 14.4 | (0,1,-3) |
| 43.75 | 2.0691 | 13.6 | (1,-2,1) |
| 43.96 | 2.0597 | 12.3 | (0,3,-1) |
Energy Properties
Formation Energy/atom
-0.58416
eV/atom
Energy/atom
-5.17158
eV/atom
Energy above Hull
0.0015
eV/atom
Uncorrected Energy
-21.7325
eV/atom
Volume/atom
13.88
ų
c/a Ratio
2.1043
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
1.1323
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.225%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5483
smaller = more stable mixing
VEC
7.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.250
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-997090
Reference Citation
The crystal structure and related material properties of PdAuO2 were obtained from the Materials Project database (MP-ID: mp-997090, 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 3.04612422
_cell_length_b 6.17954173
_cell_length_c 6.40990927
_cell_angle_alpha 108.08207959
_cell_angle_beta 103.74554307
_cell_angle_gamma 89.99999482
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdAuO2
_chemical_formula_sum 'Pd2 Au2 O4'
_cell_volume 111.05811796
_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 0.50000000 -0.00000000 1.0
Pd Pd1 1 0.50000000 -0.00000000 -0.00000000 1.0
Au Au2 1 0.26677037 0.21476311 0.53354274 1.0
Au Au3 1 0.73322963 0.78523689 0.46645726 1.0
O O4 1 0.56046205 0.72504211 0.12092411 1.0
O O5 1 0.90045069 0.83565704 0.80089939 1.0
O O6 1 0.09954931 0.16434296 0.19910061 1.0
O O7 1 0.43953795 0.27495789 0.87907589 1.0
