Basic Information
Formula
CuPtO2
MP-ID
mp-997098
Elements
3
Sites
8
Density
10.2027
g/cm³
Volume
94.60
ų
Cell a
4.2431
Å
Cell b
5.2425
Å
Cell c
4.2529
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
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 |
|---|---|---|---|
| 20.94 | 4.2431 | 35.0 | (1,0,0) |
| 27.00 | 3.3028 | 40.2 | (0,1,1) |
| 29.74 | 3.0039 | 1.3 | (1,0,-1) |
| 29.74 | 3.0037 | 1.3 | (1,0,1) |
| 34.21 | 2.6212 | 38.5 | (0,2,0) |
| 34.41 | 2.6063 | 100.0 | (1,1,-1) |
| 34.41 | 2.6062 | 100.0 | (1,1,1) |
| 40.45 | 2.2300 | 14.9 | (1,2,0) |
| 42.51 | 2.1264 | 21.6 | (0,0,2) |
| 42.62 | 2.1216 | 21.6 | (2,0,0) |
| 47.85 | 1.9011 | 4.7 | (1,0,-2) |
| 47.85 | 1.9010 | 4.7 | (1,0,2) |
| 51.17 | 1.7851 | 7.5 | (2,1,-1) |
| 51.18 | 1.7850 | 7.5 | (2,1,1) |
| 55.66 | 1.6514 | 30.7 | (0,2,2) |
| 55.74 | 1.6491 | 30.5 | (2,2,0) |
| 56.97 | 1.6164 | 5.6 | (0,3,1) |
| 60.12 | 1.5390 | 4.6 | (1,2,-2) |
| 60.13 | 1.5389 | 4.6 | (1,2,2) |
| 61.38 | 1.5105 | 18.6 | (1,3,-1) |
| 61.38 | 1.5105 | 18.6 | (1,3,1) |
| 61.77 | 1.5019 | 11.0 | (2,0,-2) |
| 61.77 | 1.5018 | 11.0 | (2,0,2) |
| 66.06 | 1.4144 | 2.0 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.83239
eV/atom
Energy/atom
-5.84896
eV/atom
Energy above Hull
0.0049
eV/atom
Uncorrected Energy
-19.2512
eV/atom
Volume/atom
11.83
ų
c/a Ratio
1.0023
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
78.908
GPa
GVRH
21.439
GPa
Young's Modulus E
58.976
GPa
Poisson Ratio ν
0.375
Pugh Ratio K/G
3.681
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-227.296
Lame λ
64.615
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
0.505
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997098
Reference Citation
The crystal structure and related material properties of CuPtO2 were obtained from the Materials Project database (MP-ID: mp-997098, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CuPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24309578
_cell_length_b 5.24248553
_cell_length_c 4.25286329
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00364629
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPtO2
_chemical_formula_sum 'Cu2 Pt2 O4'
_cell_volume 94.60225695
_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
Pt Pt2 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt3 1 0.50000000 -0.00000000 -0.00000000 1.0
O O4 1 0.76446767 0.75001748 0.25000268 1.0
O O5 1 0.76446767 0.24998252 0.25000268 1.0
O O6 1 0.23553233 0.75001748 0.74999732 1.0
O O7 1 0.23553233 0.24998252 0.74999732 1.0
