Basic Information
Formula
CuPdO2
MP-ID
mp-996971
Elements
3
Sites
4
Density
7.1819
g/cm³
Volume
46.70
ų
Cell a
2.9369
Å
Cell b
3.0199
Å
Cell c
5.2651
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.84 | 5.2651 | 12.8 | (0,0,1) |
| 30.44 | 2.9369 | 11.4 | (1,0,0) |
| 34.06 | 2.6326 | 32.7 | (0,0,2) |
| 34.23 | 2.6196 | 100.0 | (0,1,1) |
| 34.98 | 2.5648 | 90.0 | (1,0,1) |
| 42.96 | 2.1054 | 34.8 | (1,1,0) |
| 45.72 | 1.9844 | 6.6 | (0,1,2) |
| 46.45 | 1.9549 | 4.4 | (1,1,1) |
| 55.92 | 1.6443 | 61.1 | (1,1,2) |
| 61.07 | 1.5174 | 16.4 | (0,1,3) |
| 61.40 | 1.5100 | 11.2 | (0,2,0) |
| 61.56 | 1.5065 | 17.8 | (1,0,3) |
| 63.34 | 1.4684 | 10.2 | (2,0,0) |
| 69.76 | 1.3481 | 1.1 | (1,1,3) |
| 70.07 | 1.3429 | 1.7 | (1,2,0) |
| 71.70 | 1.3163 | 6.8 | (0,0,4) |
| 72.11 | 1.3098 | 7.6 | (0,2,2) |
| 72.66 | 1.3012 | 19.8 | (1,2,1) |
| 73.90 | 1.2824 | 7.1 | (2,0,2) |
| 74.01 | 1.2809 | 19.3 | (2,1,1) |
| 79.86 | 1.2012 | 1.1 | (1,0,4) |
| 81.55 | 1.1804 | 2.1 | (2,1,2) |
| 87.37 | 1.1161 | 9.5 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.81812
eV/atom
Energy/atom
-5.61187
eV/atom
Energy above Hull
0.0661
eV/atom
Uncorrected Energy
-12.1053
eV/atom
Volume/atom
11.67
ų
c/a Ratio
1.7928
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0077
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000160
μB/ų
Elastic Properties
KVRH
155.300
GPa
GVRH
28.501
GPa
Young's Modulus E
80.574
GPa
Poisson Ratio ν
0.414
Pugh Ratio K/G
5.449
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.878
Lame λ
136.299
GPa
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
0.465
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-996971
Reference Citation
The crystal structure and related material properties of CuPdO2 were obtained from the Materials Project database (MP-ID: mp-996971, 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_CuPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93687517
_cell_length_b 3.01989595
_cell_length_c 5.26509085
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPdO2
_chemical_formula_sum 'Cu1 Pd1 O2'
_cell_volume 46.69639313
_cell_formula_units_Z 1
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
Cu Cu0 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.74048887 1.0
O O3 1 0.00000000 0.50000000 0.25951113 1.0
