HgIrO3
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1016831 · Space group: Pm-3m (#221)
Basic Information
Formula
HgIrO3
MP-ID
mp-1016831
Elements
3
Sites
5
Density
11.7256
g/cm³
Volume
62.43
ų
Cell a
3.9669
Å
Cell b
3.9669
Å
Cell c
3.9669
Å
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
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.90 | 2.8050 | 100.0 | (1,1,0) |
| 39.34 | 2.2903 | 1.0 | (1,1,1) |
| 45.74 | 1.9835 | 25.6 | (2,0,0) |
| 56.85 | 1.6195 | 40.6 | (2,1,1) |
| 66.69 | 1.4025 | 16.2 | (2,2,0) |
| 75.84 | 1.2545 | 17.9 | (3,1,0) |
| 84.63 | 1.1452 | 5.7 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.60865
eV/atom
Energy/atom
-5.40704
eV/atom
Energy above Hull
0.4019
eV/atom
Uncorrected Energy
-4.9948
eV/atom
Volume/atom
12.49
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
0.1733
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002780
μB/ų
Elastic Properties
KVRH
175.489
GPa
GVRH
40.370
GPa
Young's Modulus E
112.485
GPa
Poisson Ratio ν
0.393
Pugh Ratio K/G
4.347
Vickers Hardness Est.
0.118
GPa
Ductility
Brittle
Anisotropy
1.542
Lame λ
148.576
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
5.3252
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.091%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6595
smaller = more stable mixing
VEC
6.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.931
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.334
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5420
Homogeneous Poisson ν
0.3930
Debye Temperature
279.8
K
Sound Velocity
2,098.5
m/s
Homogeneity
0.3930
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016831
Reference Citation
The crystal structure and related material properties of HgIrO3 were obtained from the Materials Project database (MP-ID: mp-1016831, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_HgIrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96692700
_cell_length_b 3.96692700
_cell_length_c 3.96692700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgIrO3
_chemical_formula_sum 'Hg1 Ir1 O3'
_cell_volume 62.42558570
_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
Ir Ir1 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
