SrNiSn3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30805 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

SrNiSn3

MP-ID

mp-30805

Elements

Sites

Density

6.7883

g/cm³

Volume

122.91

Å³

Cell a

4.7445

Cell b

4.7445

Cell c

6.4083

α Angle

111.73

β Angle

111.73

γ Angle

90.00

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.23	5.4600	12.5	(0,0,1)
20.41	4.3515	2.1	(1,0,-1)
20.41	4.3515	6.3	(1,0,0)
30.96	2.8880	24.5	(1,0,-2)
31.29	2.8584	100.0	(1,-1,1)
31.29	2.8584	33.3	(1,1,0)
32.81	2.7300	20.1	(0,0,2)
37.93	2.3723	72.8	(2,0,-1)
41.50	2.1758	3.8	(2,0,-2)
41.50	2.1758	1.3	(0,2,0)
42.70	2.1175	22.4	(1,-1,2)
42.70	2.1175	7.5	(1,1,1)
43.45	2.0829	1.3	(2,1,-1)
45.73	1.9839	7.3	(1,0,-3)
45.73	1.9839	7.3	(1,0,2)
49.74	1.8331	8.1	(2,-1,-2)
49.74	1.8331	4.8	(1,2,-3)
50.12	1.8200	2.9	(0,0,3)
51.00	1.7907	23.7	(2,0,-3)
54.72	1.6774	12.7	(2,-2,0)
54.72	1.6774	12.7	(2,2,-2)
57.47	1.6035	1.0	(2,-2,1)
57.47	1.6035	1.0	(2,2,-3)
57.62	1.5998	10.8	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.43511

eV/atom

Energy/atom

-4.33537

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7053

eV/atom

Volume/atom

24.58

Å³

c/a Ratio

1.3507

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

51.162

GPa

G_VRH

24.888

GPa

Young's Modulus E

64.246

GPa

Poisson Ratio ν

0.291

Pugh Ratio K/G

2.056

Vickers Hardness Est.

2.643

GPa

Ductility

Brittle

Anisotropy

0.068

Lame λ

34.570

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.600

Element Family

PostTransition-Noble

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

0.7852

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.849%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3995

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Sn-rich Multi-Component

Matrix Element

Sn · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0680

Homogeneous Poisson ν

0.2910

Debye Temperature

233.1

Sound Velocity

2,136.2

m/s

Homogeneity

0.2910

Related Tasks

Related computation task IDs (5)

aaadmnkb aaaemiaq aaaeuiuf aaafahrm aaafwwrx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30805

Reference Citation

The crystal structure and related material properties of SrNiSn3 were obtained from the Materials Project database (MP-ID: mp-30805, 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_SrNiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74450734
_cell_length_b   4.74450694
_cell_length_c   6.40833773
_cell_angle_alpha   111.72685926
_cell_angle_beta   111.72686262
_cell_angle_gamma   90.00001473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNiSn3
_chemical_formula_sum   'Sr1 Ni1 Sn3'
_cell_volume   122.90653882
_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
  Sr  Sr0  1  0.99957178  0.99957178  0.99914256  1.0
  Ni  Ni1  1  0.65873338  0.65873338  0.31746476  1.0
  Sn  Sn2  1  0.43048136  0.43048136  0.86096273  1.0
  Sn  Sn3  1  0.74960674  0.24960674  0.49921348  1.0
  Sn  Sn4  1  0.24960674  0.74960674  0.49921348  1.0

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