Basic Information
Formula
CuPdO2
MP-ID
mp-997012
Elements
3
Sites
8
Density
7.2348
g/cm³
Volume
92.71
ų
Cell a
4.1905
Å
Cell b
5.2476
Å
Cell c
4.2161
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmna
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 21.20 | 4.1905 | 7.1 | (1,0,0) |
| 27.13 | 3.2867 | 9.2 | (0,1,1) |
| 30.07 | 2.9722 | 2.8 | (1,0,1) |
| 30.07 | 2.9721 | 2.8 | (1,0,-1) |
| 34.17 | 2.6238 | 34.2 | (0,2,0) |
| 34.69 | 2.5862 | 100.0 | (1,1,1) |
| 34.69 | 2.5861 | 100.0 | (1,1,-1) |
| 40.57 | 2.2238 | 3.6 | (1,2,0) |
| 42.90 | 2.1081 | 18.5 | (0,0,2) |
| 43.18 | 2.0952 | 18.3 | (2,0,0) |
| 46.15 | 1.9670 | 1.3 | (1,2,1) |
| 46.15 | 1.9670 | 1.3 | (1,2,-1) |
| 48.33 | 1.8832 | 1.1 | (1,0,2) |
| 48.33 | 1.8832 | 1.1 | (1,0,-2) |
| 51.74 | 1.7668 | 1.6 | (2,1,1) |
| 51.74 | 1.7668 | 1.6 | (2,1,-1) |
| 55.95 | 1.6434 | 32.4 | (0,2,2) |
| 56.18 | 1.6373 | 31.8 | (2,2,0) |
| 57.00 | 1.6157 | 1.2 | (0,3,1) |
| 61.51 | 1.5075 | 17.9 | (1,3,1) |
| 61.51 | 1.5075 | 17.9 | (1,3,-1) |
| 62.50 | 1.4861 | 11.2 | (2,0,2) |
| 62.50 | 1.4861 | 11.2 | (2,0,-2) |
| 71.98 | 1.3119 | 7.1 | (0,4,0) |
Energy Properties
Formation Energy/atom
-0.88418
eV/atom
Energy/atom
-5.67794
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1714
eV/atom
Volume/atom
11.59
ų
c/a Ratio
1.0061
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
KVRH
136.396
GPa
GVRH
35.461
GPa
Young's Modulus E
97.899
GPa
Poisson Ratio ν
0.380
Pugh Ratio K/G
3.846
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.966
Lame λ
112.755
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
0.509
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997012
Reference Citation
The crystal structure and related material properties of CuPdO2 were obtained from the Materials Project database (MP-ID: mp-997012, 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 4.19044530
_cell_length_b 5.24754906
_cell_length_c 4.21612924
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.99920325
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPdO2
_chemical_formula_sum 'Cu2 Pd2 O4'
_cell_volume 92.71085764
_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
Cu Cu0 1 -0.00000000 0.00000000 0.50000000 1.0
Cu Cu1 1 -0.00000000 0.50000000 0.00000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd3 1 0.50000000 -0.00000000 0.00000000 1.0
O O4 1 0.23367002 0.75000417 0.74999505 1.0
O O5 1 0.76632998 0.75000417 0.25000495 1.0
O O6 1 0.76632998 0.24999583 0.25000495 1.0
O O7 1 0.23367002 0.24999583 0.74999505 1.0
