CrPtO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-755584 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CrPtO2

MP-ID

mp-755584

Elements

Sites

Density

10.2986

g/cm³

Volume

45.00

Å³

Cell a

2.9277

Cell b

6.2932

Cell c

2.9277

α Angle

103.45

β Angle

60.00

γ Angle

103.45

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
14.61	6.0619	100.0	(0,1,0)
29.47	3.0310	75.9	(0,2,0)
35.76	2.5112	23.2	(0,0,1)
35.76	2.5112	23.2	(1,0,0)
35.76	2.5112	23.2	(1,-1,1)
36.80	2.4423	51.0	(0,1,-1)
36.80	2.4423	51.0	(1,-1,0)
36.80	2.4423	51.0	(1,0,1)
40.75	2.2144	28.2	(0,1,1)
40.75	2.2144	28.2	(1,1,0)
40.75	2.2144	28.2	(1,-2,1)
43.51	2.0800	6.2	(0,2,-1)
43.51	2.0800	12.4	(1,-2,0)
44.86	2.0207	13.5	(0,3,0)
50.28	1.8145	7.1	(0,2,1)
50.28	1.8145	14.3	(1,2,0)
54.19	1.6926	18.7	(0,3,-1)
54.19	1.6926	37.3	(1,-3,0)
61.15	1.5155	9.8	(0,4,0)
62.89	1.4778	11.7	(0,3,1)
62.89	1.4778	23.4	(1,3,0)
63.56	1.4639	11.8	(1,0,-1)
63.56	1.4639	11.8	(1,-1,2)
63.56	1.4639	11.8	(2,-1,1)

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Energy Properties

Formation Energy/atom

-1.65450

eV/atom

Energy/atom

-8.05953

eV/atom

Energy above Hull

0.0055

eV/atom

Uncorrected Energy

-7.2163

eV/atom

Volume/atom

11.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8389

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.063090

μB/Å³

Elastic Properties

Elastic data not available

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

3.7435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7670

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.500

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

Related Tasks

Related computation task IDs (6)

aaacvycl aaadnrgh aaadwkvt aaaemgfm aaaetuhq aaafxcon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755584

Reference Citation

The crystal structure and related material properties of CrPtO2 were obtained from the Materials Project database (MP-ID: mp-755584, 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…

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Raw CIF Data

# generated using pymatgen
data_CrPtO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92770318
_cell_length_b   6.29319186
_cell_length_c   2.92770415
_cell_angle_alpha   103.45070230
_cell_angle_beta   60.00002265
_cell_angle_gamma   103.45070468
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPtO2
_chemical_formula_sum   'Cr1 Pt1 O2'
_cell_volume   44.99835106
_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
  Cr  Cr0  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt1  1  -0.00000000  0.00000000  -0.00000000  1.0
  O  O2  1  0.11103154  0.33309562  0.11103154  1.0
  O  O3  1  0.88896846  0.66690438  0.88896846  1.0

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