SiHgO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016874 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

SiHgO3

MP-ID

mp-1016874

Elements

Sites

Density

9.3338

g/cm³

Volume

49.22

Å³

Cell a

3.6648

Cell b

3.6648

Cell c

3.6648

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 10)

2θ	d (Å)	I	hkl
24.29	3.6648	61.9	(1,0,0)
34.61	2.5914	100.0	(1,1,0)
42.73	2.1159	40.0	(1,1,1)
49.76	1.8324	29.7	(2,0,0)
56.12	1.6390	28.9	(2,1,0)
62.03	1.4962	39.0	(2,1,1)
73.02	1.2957	18.2	(2,2,0)
78.26	1.2216	14.6	(3,0,0)
83.40	1.1589	18.0	(3,1,0)
88.48	1.1050	14.4	(3,1,1)

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Energy Properties

Formation Energy/atom

-1.72005

eV/atom

Energy/atom

-5.83582

eV/atom

Energy above Hull

0.4977

eV/atom

Uncorrected Energy

-5.4236

eV/atom

Volume/atom

9.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

221.487

GPa

G_VRH

68.309

GPa

Young's Modulus E

185.824

GPa

Poisson Ratio ν

0.360

Pugh Ratio K/G

3.242

Vickers Hardness Est.

2.977

GPa

Ductility

Brittle

Anisotropy

8.076

Lame λ

175.948

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

0.200

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

1.6974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.202%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7306

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.942

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

Interstitial Alloy

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

8.0760

Homogeneous Poisson ν

0.3600

Debye Temperature

450.7

Sound Velocity

3,045.8

m/s

Homogeneity

0.3600

Related Tasks

Related computation task IDs (5)

aaadnvdq aaadutrt aaadxzep aaaetfwy aaafxeas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016874

Reference Citation

The crystal structure and related material properties of SiHgO3 were obtained from the Materials Project database (MP-ID: mp-1016874, 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_SiHgO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66482700
_cell_length_b   3.66482700
_cell_length_c   3.66482700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHgO3
_chemical_formula_sum   'Si1 Hg1 O3'
_cell_volume   49.22213363
_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
  Si  Si0  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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