CuPtO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-997098 · Space group: Pmna (#53)

Materials Project API

Basic Information

Formula

CuPtO2

MP-ID

mp-997098

Elements

Sites

Density

10.2027

g/cm³

Volume

94.60

Å³

Cell a

4.2431

Cell b

5.2425

Cell c

4.2529

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmna

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

1.0023

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

78.908

GPa

G_VRH

21.439

GPa

Young's Modulus E

58.976

GPa

Poisson Ratio ν

0.375

Pugh Ratio K/G

3.681

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-227.296

Lame λ

64.615

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.6850

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6882

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.505

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-227.2960

Homogeneous Poisson ν

0.3750

Debye Temperature

222.1

Sound Velocity

1,635.4

m/s

Homogeneity

0.3750

Related Tasks

Related computation task IDs (5)

aaadooli aaadubvl aaaemllc aaaepswo aaafbocf

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

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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

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