GaPtO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1178335 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GaPtO2

MP-ID

mp-1178335

Elements

Sites

Density

10.5632

g/cm³

Volume

93.32

Å³

Cell a

2.9551

Cell b

2.9551

Cell c

12.3388

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
14.36	6.1694	43.8	(0,0,0,2)
28.95	3.0847	55.0	(0,0,0,4)
35.06	2.5592	2.5	(1,0,-1,0)
35.83	2.5059	100.0	(1,0,-1,1)
38.07	2.3639	67.9	(1,0,-1,2)
41.56	2.1729	39.5	(1,0,-1,3)
44.03	2.0565	6.5	(0,0,0,6)
51.44	1.7764	35.4	(1,0,-1,5)
57.49	1.6031	26.2	(1,0,-1,6)
59.98	1.5424	7.4	(0,0,0,8)
62.90	1.4776	25.4	(2,-1,-1,0)
64.15	1.4517	18.1	(1,0,-1,7)
64.89	1.4369	6.6	(2,-1,-1,2)
70.69	1.3326	27.2	(2,-1,-1,4)
74.56	1.2728	11.6	(2,0,-2,1)
75.95	1.2529	9.2	(2,0,-2,2)
78.24	1.2218	7.1	(2,0,-2,3)
79.27	1.2085	6.9	(1,0,-1,9)
79.95	1.2000	6.6	(2,-1,-1,6)
85.48	1.1360	8.3	(2,0,-2,5)
87.83	1.1115	6.5	(1,0,-1,10)

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Energy Properties

Formation Energy/atom

-1.53324

eV/atom

Energy/atom

-6.28202

eV/atom

Energy above Hull

0.0657

eV/atom

Uncorrected Energy

-5.9385

eV/atom

Volume/atom

11.66

Å³

c/a Ratio

4.1754

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0165

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000180

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

0.9801

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.113%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7170

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.410

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadontu aaadvrvj aaadyhbp aaaesqfb aaafbmek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1178335

Reference Citation

The crystal structure and related material properties of GaPtO2 were obtained from the Materials Project database (MP-ID: mp-1178335, 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_GaPtO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95512001
_cell_length_b   2.95512001
_cell_length_c   12.33883700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000017
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPtO2
_chemical_formula_sum   'Ga2 Pt2 O4'
_cell_volume   93.31578260
_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
  Ga  Ga0  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga1  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt2  1  0.33333300  0.66666700  0.25000000  1.0
  Pt  Pt3  1  0.66666700  0.33333300  0.75000000  1.0
  O  O4  1  0.33333300  0.66666700  0.08349200  1.0
  O  O5  1  0.33333300  0.66666700  0.41650800  1.0
  O  O6  1  0.66666700  0.33333300  0.58349200  1.0
  O  O7  1  0.66666700  0.33333300  0.91650800  1.0

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