Basic Information
Formula
AgPdO2
MP-ID
mp-997038
Elements
3
Sites
8
Density
7.7410
g/cm³
Volume
105.66
ų
Cell a
3.0238
Å
Cell b
6.3517
Å
Cell c
6.2027
Å
α Angle
117.51
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.73 | 5.6336 | 1.3 | (0,1,0) |
| 16.11 | 5.5015 | 2.2 | (0,0,1) |
| 28.80 | 3.1000 | 2.0 | (0,1,-2) |
| 29.54 | 3.0238 | 35.3 | (1,0,0) |
| 31.77 | 2.8168 | 92.2 | (0,2,0) |
| 32.55 | 2.7507 | 94.7 | (0,0,2) |
| 33.40 | 2.6825 | 100.0 | (0,2,-2) |
| 33.64 | 2.6643 | 36.3 | (1,1,0) |
| 33.83 | 2.6499 | 60.7 | (1,0,1) |
| 34.03 | 2.6342 | 26.6 | (1,1,-1) |
| 40.73 | 2.2156 | 37.5 | (1,1,1) |
| 41.26 | 2.1883 | 16.2 | (1,2,-1) |
| 41.73 | 2.1646 | 21.9 | (1,1,-2) |
| 42.26 | 2.1384 | 1.2 | (0,2,1) |
| 43.93 | 2.0611 | 28.4 | (1,2,0) |
| 44.53 | 2.0348 | 14.7 | (1,0,2) |
| 45.19 | 2.0067 | 24.4 | (1,2,-2) |
| 52.41 | 1.7459 | 13.7 | (1,2,1) |
| 52.80 | 1.7338 | 18.5 | (1,1,2) |
| 53.13 | 1.7237 | 13.5 | (1,3,-1) |
| 53.96 | 1.6994 | 11.8 | (1,3,-2) |
| 54.17 | 1.6932 | 11.4 | (1,1,-3) |
| 54.60 | 1.6809 | 16.0 | (1,2,-3) |
| 56.54 | 1.6278 | 19.5 | (0,2,2) |
Energy Properties
Formation Energy/atom
-0.65874
eV/atom
Energy/atom
-5.13842
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.5232
eV/atom
Volume/atom
13.21
ų
c/a Ratio
2.0513
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
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997038
Reference Citation
The crystal structure and related material properties of AgPdO2 were obtained from the Materials Project database (MP-ID: mp-997038, 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_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02383070
_cell_length_b 6.35167199
_cell_length_c 6.20272973
_cell_angle_alpha 117.50844134
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPdO2
_chemical_formula_sum 'Ag2 Pd2 O4'
_cell_volume 105.66325911
_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
Ag Ag0 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.50000000 0.23616512 0.09646076 1.0
O O5 1 -0.00000000 0.35857157 0.76129735 1.0
O O6 1 -0.00000000 0.64142843 0.23870265 1.0
O O7 1 0.50000000 0.76383488 0.90353924 1.0
