SnHgO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016837 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

SnHgO3

MP-ID

mp-1016837

Elements

Sites

Density

8.9704

g/cm³

Volume

67.99

Å³

Cell a

4.0815

Cell b

4.0815

Cell c

4.0815

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
21.78	4.0815	4.5	(1,0,0)
30.99	2.8861	100.0	(1,1,0)
38.19	2.3565	6.7	(1,1,1)
44.39	2.0407	27.7	(2,0,0)
49.97	1.8253	2.4	(2,1,0)
55.12	1.6663	41.7	(2,1,1)
64.58	1.4430	17.8	(2,2,0)
69.03	1.3605	1.2	(2,2,1)
73.35	1.2907	18.6	(3,1,0)
77.58	1.2306	2.0	(3,1,1)
81.73	1.1782	6.2	(2,2,2)
89.94	1.0908	24.1	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.17967

eV/atom

Energy/atom

-5.01230

eV/atom

Energy above Hull

0.3388

eV/atom

Uncorrected Energy

-4.6001

eV/atom

Volume/atom

13.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

138.108

GPa

G_VRH

52.382

GPa

Young's Modulus E

139.508

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.637

Vickers Hardness Est.

3.518

GPa

Ductility

Brittle

Anisotropy

0.208

Lame λ

103.187

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

0.7642

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.246%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7154

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.869

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

0.2080

Homogeneous Poisson ν

0.3320

Debye Temperature

354.1

Sound Velocity

2,710.2

m/s

Homogeneity

0.3320

Related Tasks

Related computation task IDs (5)

aaaddifa aaadnwnu aaadutku aaaetfgy aaafjcxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016837

Reference Citation

The crystal structure and related material properties of SnHgO3 were obtained from the Materials Project database (MP-ID: mp-1016837, 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_SnHgO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08148900
_cell_length_b   4.08148900
_cell_length_c   4.08148900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHgO3
_chemical_formula_sum   'Sn1 Hg1 O3'
_cell_volume   67.99169861
_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
  Sn  Sn0  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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