ZnSnO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016902 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZnSnO3

MP-ID

mp-1016902

Elements

Sites

Density

5.8939

g/cm³

Volume

65.40

Å³

Cell a

4.0289

Cell b

4.0289

Cell c

4.0289

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
22.06	4.0289	17.5	(1,0,0)
31.40	2.8489	100.0	(1,1,0)
45.00	2.0144	34.3	(2,0,0)
50.66	1.8018	7.7	(2,1,0)
55.90	1.6448	40.7	(2,1,1)
65.53	1.4244	20.9	(2,2,0)
70.07	1.3430	3.9	(2,2,1)
74.47	1.2741	17.9	(3,1,0)
83.04	1.1630	7.1	(2,2,2)
87.25	1.1174	2.0	(3,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.26794

eV/atom

Energy/atom

-5.29058

eV/atom

Energy above Hull

0.7129

eV/atom

Uncorrected Energy

-4.8784

eV/atom

Volume/atom

13.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0173

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000260

μB/Å³

Elastic Properties

K_VRH

151.079

GPa

G_VRH

53.821

GPa

Young's Modulus E

144.325

GPa

Poisson Ratio ν

0.341

Pugh Ratio K/G

2.807

Vickers Hardness Est.

3.154

GPa

Ductility

Brittle

Anisotropy

0.859

Lame λ

115.198

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

6.7263

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.841%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8070

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.320

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

0.8590

Homogeneous Poisson ν

0.3410

Debye Temperature

463.1

Sound Velocity

3,393.3

m/s

Homogeneity

0.3410

Related Tasks

Related computation task IDs (5)

aaadobmy aaadwfvq aaadxlfb aaaethin aaafxein

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016902

Reference Citation

The crystal structure and related material properties of ZnSnO3 were obtained from the Materials Project database (MP-ID: mp-1016902, 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_ZnSnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02888900
_cell_length_b   4.02888900
_cell_length_c   4.02888900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSnO3
_chemical_formula_sum   'Zn1 Sn1 O3'
_cell_volume   65.39671100
_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
  Zn  Zn0  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn1  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

Get direct link