HgRhO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016877 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

HgRhO3

MP-ID

mp-1016877

Elements

Sites

Density

9.3232

g/cm³

Volume

62.60

Å³

Cell a

3.9707

Cell b

3.9707

Cell c

3.9707

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
22.39	3.9707	7.6	(1,0,0)
31.87	2.8077	100.0	(1,1,0)
39.30	2.2925	9.4	(1,1,1)
45.70	1.9854	27.5	(2,0,0)
51.46	1.7758	4.4	(2,1,0)
56.79	1.6210	40.0	(2,1,1)
66.62	1.4039	17.1	(2,2,0)
71.25	1.3236	2.4	(3,0,0)
75.75	1.2557	17.5	(3,1,0)
80.17	1.1972	3.2	(3,1,1)
84.53	1.1462	5.9	(2,2,2)
88.86	1.1013	1.2	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.57605

eV/atom

Energy/atom

-5.07962

eV/atom

Energy above Hull

0.4094

eV/atom

Uncorrected Energy

-4.6674

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3912

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022220

μB/Å³

Elastic Properties

K_VRH

148.652

GPa

G_VRH

39.585

GPa

Young's Modulus E

109.073

GPa

Poisson Ratio ν

0.378

Pugh Ratio K/G

3.755

Vickers Hardness Est.

0.658

GPa

Ductility

Brittle

Anisotropy

0.325

Lame λ

122.262

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

7.2895

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.841%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6430

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.571

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.334

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3250

Homogeneous Poisson ν

0.3780

Debye Temperature

313.0

Sound Velocity

2,325.5

m/s

Homogeneity

0.3780

Related Tasks

Related computation task IDs (5)

aaaddpxm aaadnxyo aaadwfin aaaetgrn aaafczjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016877

Reference Citation

The crystal structure and related material properties of HgRhO3 were obtained from the Materials Project database (MP-ID: mp-1016877, 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_HgRhO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97070600
_cell_length_b   3.97070600
_cell_length_c   3.97070600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgRhO3
_chemical_formula_sum   'Hg1 Rh1 O3'
_cell_volume   62.60416052
_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
  Rh  Rh1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0

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