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HgPtO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-754538 · Space group: R-3m (#166)

Basic Information

Formula
HgPtO2
MP-ID
mp-754538
Elements
3
Sites
4
Density
10.3316
g/cm³
Volume
68.74
ų
Cell a
7.9613
Å
Cell b
7.9613
Å
Cell c
7.9613
Å
α Angle
23.20
°
β Angle
23.20
°
γ Angle
23.20
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.43 7.7437 1.5 (1,1,1)
22.97 3.8719 100.0 (2,2,2)
33.22 2.6968 79.2 (1,0,1)
33.22 2.6968 39.6 (1,1,0)
35.89 2.5021 27.1 (1,1,2)
35.89 2.5021 54.2 (2,1,1)
45.22 2.0053 39.7 (3,2,3)
45.22 2.0053 19.9 (3,3,2)
46.93 1.9359 13.2 (4,4,4)
51.31 1.7807 11.8 (3,3,4)
51.31 1.7807 23.6 (4,3,3)
57.58 1.6008 19.3 (1,0,-1)
57.58 1.6008 9.6 (1,-1,0)
62.82 1.4793 13.1 (2,1,3)
62.82 1.4793 26.2 (3,2,1)
65.56 1.4238 11.6 (5,4,5)
65.56 1.4238 5.8 (5,5,4)
68.12 1.3765 15.4 (2,0,0)
69.74 1.3484 8.5 (2,0,2)
69.74 1.3484 4.2 (2,2,0)
73.36 1.2906 4.1 (6,6,6)
73.65 1.2863 4.6 (5,5,6)
73.65 1.2863 9.3 (6,5,5)
76.08 1.2511 4.2 (2,2,4)
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Energy Properties

Formation Energy/atom
-0.67996
eV/atom
Energy/atom
-4.74914
eV/atom
Energy above Hull
0.0236
eV/atom
Uncorrected Energy
-4.4056
eV/atom
Volume/atom
17.18
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
39.043
GPa
GVRH
14.826
GPa
Young's Modulus E
39.481
GPa
Poisson Ratio ν
0.331
Pugh Ratio K/G
2.633
Vickers Hardness Est.
0.119
GPa
Ductility
Brittle
Anisotropy
15.747
Lame λ
29.159
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
1.1573
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.670%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6575
smaller = more stable mixing
VEC
7.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.453
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.453
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
15.7470
Homogeneous Poisson ν
0.3310
Debye Temperature
159.0
K
Sound Velocity
1,343.5
m/s
Homogeneity
0.3310

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754538
Reference Citation

The crystal structure and related material properties of HgPtO2 were obtained from the Materials Project database (MP-ID: mp-754538, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_HgPtO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96125045
_cell_length_b   7.96125045
_cell_length_c   7.96125127
_cell_angle_alpha   23.19899086
_cell_angle_beta   23.19899086
_cell_angle_gamma   23.19899067
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPtO2
_chemical_formula_sum   'Hg1 Pt1 O2'
_cell_volume   68.73744318
_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
  Hg  Hg0  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.12579400  0.12579400  0.12579400  1.0
  O  O3  1  0.87420600  0.87420600  0.87420600  1.0
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