Basic Information
Formula
CuPtO2
MP-ID
mp-996954
Elements
3
Sites
4
Density
9.7031
g/cm³
Volume
49.74
ų
Cell a
2.9842
Å
Cell b
3.1418
Å
Cell c
5.3049
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.71 | 5.3049 | 55.4 | (0,0,1) |
| 28.41 | 3.1418 | 8.0 | (0,1,0) |
| 29.94 | 2.9842 | 23.2 | (1,0,0) |
| 33.14 | 2.7033 | 100.0 | (0,1,1) |
| 33.79 | 2.6524 | 35.8 | (0,0,2) |
| 34.48 | 2.6009 | 89.4 | (1,0,1) |
| 41.75 | 2.1637 | 40.9 | (1,1,0) |
| 44.71 | 2.0267 | 15.2 | (0,1,2) |
| 45.26 | 2.0035 | 19.1 | (1,1,1) |
| 45.77 | 1.9825 | 5.3 | (1,0,2) |
| 51.69 | 1.7683 | 3.3 | (0,0,3) |
| 54.75 | 1.6766 | 58.3 | (1,1,2) |
| 58.78 | 1.5709 | 11.6 | (0,2,0) |
| 60.04 | 1.5410 | 17.8 | (0,1,3) |
| 60.90 | 1.5213 | 17.3 | (1,0,3) |
| 61.57 | 1.5062 | 4.0 | (0,2,1) |
| 62.22 | 1.4921 | 9.7 | (2,0,0) |
| 64.92 | 1.4364 | 3.5 | (2,0,1) |
| 67.37 | 1.3901 | 4.4 | (1,2,0) |
| 68.53 | 1.3692 | 5.9 | (1,1,3) |
| 69.55 | 1.3516 | 9.4 | (0,2,2) |
| 69.78 | 1.3478 | 1.9 | (2,1,0) |
| 69.96 | 1.3447 | 22.5 | (1,2,1) |
| 71.08 | 1.3262 | 6.4 | (0,0,4) |
Energy Properties
Formation Energy/atom
-0.81350
eV/atom
Energy/atom
-5.83007
eV/atom
Energy above Hull
0.0238
eV/atom
Uncorrected Energy
-5.4866
eV/atom
Volume/atom
12.43
ų
c/a Ratio
1.7777
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0626
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001260
μB/ų
Elastic Properties
KVRH
172.104
GPa
GVRH
33.467
GPa
Young's Modulus E
94.289
GPa
Poisson Ratio ν
0.409
Pugh Ratio K/G
5.142
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.258
Lame λ
149.793
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.2580
Homogeneous Poisson ν
0.4090
Debye Temperature
281.1
K
Sound Velocity
2,104.9
m/s
Homogeneity
0.4090
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-996954
Reference Citation
The crystal structure and related material properties of CuPtO2 were obtained from the Materials Project database (MP-ID: mp-996954, 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_CuPtO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98419500
_cell_length_b 3.14176200
_cell_length_c 5.30488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPtO2
_chemical_formula_sum 'Cu1 Pt1 O2'
_cell_volume 49.73666010
_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
Pt Pt1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.74797100 1.0
O O3 1 0.00000000 0.50000000 0.25202900 1.0
