ZnSn3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-980905 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ZnSn3

MP-ID

mp-980905

Elements

Sites

Density

6.9057

g/cm³

Volume

101.36

Å³

Cell a

5.2336

Cell b

5.2336

Cell c

5.2336

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
20.79	4.2732	2.9	(1,1,1)
24.05	3.7007	1.5	(1,1,0)
34.27	2.6168	100.0	(2,1,1)
40.42	2.2316	1.7	(2,2,1)
49.24	1.8504	18.2	(2,2,0)
61.36	1.5108	38.1	(3,3,2)
72.20	1.3084	12.0	(4,2,2)
82.41	1.1703	17.3	(4,3,1)

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Energy Properties

Formation Energy/atom

0.12661

eV/atom

Energy/atom

-20.66068

eV/atom

Energy above Hull

0.1266

eV/atom

Uncorrected Energy

-3.1955

eV/atom

Volume/atom

25.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

47.267

GPa

G_VRH

3.808

GPa

Young's Modulus E

11.125

GPa

Poisson Ratio ν

0.461

Pugh Ratio K/G

12.413

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

79.984

Lame λ

44.728

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.847

Family

Binary Alloy

Matrix Element

Sn · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

79.9840

Homogeneous Poisson ν

0.4610

Debye Temperature

85.9

Sound Velocity

847.3

m/s

Homogeneity

0.4610

Related Tasks

Related computation task IDs (5)

aaadnype aaadwalz aaaechiq aaaethvs aaafsmum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980905

Reference Citation

The crystal structure and related material properties of ZnSn3 were obtained from the Materials Project database (MP-ID: mp-980905, 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_ZnSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23357164
_cell_length_b   5.23357164
_cell_length_c   5.23357164
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSn3
_chemical_formula_sum   'Zn1 Sn3'
_cell_volume   101.36301585
_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  0.25000000  0.25000000  0.25000000  1.0
  Sn  Sn2  1  0.75000000  0.75000000  0.75000000  1.0
  Sn  Sn3  1  0.50000000  0.50000000  0.50000000  1.0

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