MgNi2Sn

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30774 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

MgNi2Sn

MP-ID

mp-30774

Elements

Sites

Density

7.5769

g/cm³

Volume

57.07

Å³

Cell a

4.3216

Cell b

4.3216

Cell c

4.3216

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

Yes

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 12)

2θ	d (Å)	I	hkl
25.24	3.5285	33.1	(1,0,0)
25.24	3.5285	11.0	(1,1,1)
41.81	2.1608	50.0	(1,0,-1)
41.81	2.1608	100.0	(1,-1,0)
49.46	1.8427	22.9	(1,1,-1)
60.60	1.5279	24.3	(2,2,0)
66.71	1.4021	2.5	(1,0,-2)
66.71	1.4021	7.4	(2,0,-1)
76.33	1.2475	32.7	(2,-1,-1)
76.33	1.2475	16.3	(3,0,1)
81.91	1.1762	5.5	(3,0,0)
81.91	1.1762	2.5	(3,0,2)

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Energy Properties

Formation Energy/atom

-0.26855

eV/atom

Energy/atom

-4.56863

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4458

eV/atom

Volume/atom

14.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0027

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

116.057

GPa

G_VRH

51.674

GPa

Young's Modulus E

134.988

GPa

Poisson Ratio ν

0.306

Pugh Ratio K/G

2.246

Vickers Hardness Est.

4.801

GPa

Ductility

Brittle

Anisotropy

2.184

Lame λ

81.608

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.498%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2678

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.1840

Homogeneous Poisson ν

0.3060

Debye Temperature

358.3

Sound Velocity

2,919.3

m/s

Homogeneity

0.3060

Related Tasks

Related computation task IDs (5)

aaadmkkj aaadrmla aaaegshi aaaeuije aaafsrdn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30774

Reference Citation

The crystal structure and related material properties of MgNi2Sn were obtained from the Materials Project database (MP-ID: mp-30774, 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_MgNi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32154794
_cell_length_b   4.32154804
_cell_length_c   4.32154818
_cell_angle_alpha   60.00000655
_cell_angle_beta   60.00000582
_cell_angle_gamma   60.00000456
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Sn
_chemical_formula_sum   'Mg1 Ni2 Sn1'
_cell_volume   57.06937244
_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
  Mg  Mg0  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni1  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni2  1  0.75000000  0.75000000  0.75000000  1.0
  Sn  Sn3  1  0.00000000  -0.00000000  0.00000000  1.0

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