TiHgO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016842 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

TiHgO3

MP-ID

mp-1016842

Elements

Sites

Density

8.1642

g/cm³

Volume

60.30

Å³

Cell a

3.9213

Cell b

3.9213

Cell c

3.9213

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 11)

2θ	d (Å)	I	hkl
22.68	3.9213	38.8	(1,0,0)
32.29	2.7728	100.0	(1,1,0)
39.82	2.2640	29.1	(1,1,1)
46.31	1.9607	29.6	(2,0,0)
52.16	1.7537	20.0	(2,1,0)
57.58	1.6009	39.4	(2,1,1)
67.57	1.3864	18.0	(2,2,0)
72.28	1.3071	10.4	(3,0,0)
76.88	1.2400	17.3	(3,1,0)
81.39	1.1823	10.6	(3,1,1)
85.85	1.1320	6.3	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.11896

eV/atom

Energy/atom

-6.72877

eV/atom

Energy above Hull

0.2399

eV/atom

Uncorrected Energy

-6.3166

eV/atom

Volume/atom

12.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

K_VRH

174.512

GPa

G_VRH

54.005

GPa

Young's Modulus E

146.865

GPa

Poisson Ratio ν

0.360

Pugh Ratio K/G

3.231

Vickers Hardness Est.

2.230

GPa

Ductility

Brittle

Anisotropy

0.002

Lame λ

138.509

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

0.0378

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.627%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8310

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-97.926

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0020

Homogeneous Poisson ν

0.3600

Debye Temperature

398.6

Sound Velocity

2,895.5

m/s

Homogeneity

0.3600

Related Tasks

Related computation task IDs (5)

aaadcyjt aaadnybk aaadwdds aaaetgkz aaafsnsf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016842

Reference Citation

The crystal structure and related material properties of TiHgO3 were obtained from the Materials Project database (MP-ID: mp-1016842, 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_TiHgO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92131200
_cell_length_b   3.92131200
_cell_length_c   3.92131200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgO3
_chemical_formula_sum   'Ti1 Hg1 O3'
_cell_volume   60.29679040
_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
  Ti  Ti0  1  0.50000000  0.50000000  0.50000000  1.0
  Hg  Hg1  1  0.00000000  0.00000000  0.00000000  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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