PdO2
Traditional Materials TRAMP-ID: mp-1018886 · Space group: P4_2/mnm (#136)
Basic Information
Formula
PdO2
MP-ID
mp-1018886
Elements
2
Sites
6
Density
7.1445
g/cm³
Volume
64.34
ų
Cell a
4.5222
Å
Cell b
4.5222
Å
Cell c
3.1463
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.90 | 3.1977 | 61.6 | (1,-1,0) |
| 27.90 | 3.1977 | 61.6 | (1,1,0) |
| 34.73 | 2.5827 | 100.0 | (1,0,1) |
| 39.87 | 2.2611 | 26.1 | (2,0,0) |
| 40.21 | 2.2427 | 2.8 | (1,-1,1) |
| 40.21 | 2.2427 | 2.8 | (1,1,1) |
| 53.89 | 1.7013 | 40.3 | (2,-1,1) |
| 53.89 | 1.7013 | 40.3 | (2,1,1) |
| 57.65 | 1.5989 | 9.3 | (2,-2,0) |
| 57.65 | 1.5989 | 9.3 | (2,2,0) |
| 58.69 | 1.5731 | 10.6 | (0,0,2) |
| 65.24 | 1.4301 | 8.3 | (3,-1,0) |
| 65.24 | 1.4301 | 8.3 | (3,1,0) |
| 66.21 | 1.4116 | 9.9 | (1,-1,2) |
| 66.21 | 1.4116 | 9.9 | (1,1,2) |
| 69.09 | 1.3594 | 23.7 | (3,0,1) |
| 73.31 | 1.2914 | 9.5 | (2,0,2) |
| 82.86 | 1.1651 | 7.3 | (3,-2,1) |
| 82.86 | 1.1651 | 7.3 | (3,2,1) |
| 85.98 | 1.1306 | 4.8 | (4,0,0) |
| 86.86 | 1.1214 | 5.6 | (2,-2,2) |
| 86.86 | 1.1214 | 5.6 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.72753
eV/atom
Energy/atom
-5.75279
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.0586
eV/atom
Volume/atom
10.72
ų
c/a Ratio
0.6957
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018886
Reference Citation
The crystal structure and related material properties of PdO2 were obtained from the Materials Project database (MP-ID: mp-1018886, 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_PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52223046
_cell_length_b 4.52223046
_cell_length_c 3.14627363
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00012822
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdO2
_chemical_formula_sum 'Pd2 O4'
_cell_volume 64.34308387
_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 0.50000000 0.50000000 0.50000000 1.0
Pd Pd1 1 -0.00000000 -0.00000000 0.00000000 1.0
O O2 1 0.19184808 0.80815192 0.50000000 1.0
O O3 1 0.80815192 0.19184808 0.50000000 1.0
O O4 1 0.30815292 0.30815292 0.00000000 1.0
O O5 1 0.69184708 0.69184708 -0.00000000 1.0
