MgCuSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-636240 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

MgCuSn

MP-ID

mp-636240

Elements

Sites

Density

5.2332

g/cm³

Volume

65.54

Å³

Cell a

4.5257

Cell b

4.5257

Cell c

4.5257

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 10)

2θ	d (Å)	I	hkl
24.08	3.6952	87.1	(1,1,1)
27.88	3.2001	1.7	(1,1,0)
39.84	2.2628	100.0	(2,1,1)
47.09	1.9298	44.6	(2,2,1)
57.61	1.6001	16.8	(2,2,0)
63.34	1.4683	18.7	(3,2,2)
65.19	1.4311	1.2	(3,2,1)
72.33	1.3065	33.9	(3,3,2)
77.49	1.2317	14.4	(3,3,3)
85.90	1.1314	11.0	(4,2,2)

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Energy Properties

Formation Energy/atom

0.09506

eV/atom

Energy/atom

-3.15136

eV/atom

Energy above Hull

0.2625

eV/atom

Uncorrected Energy

-3.1514

eV/atom

Volume/atom

21.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.5614

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.208%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2933

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.111

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.420

Family

Mg-rich Multi-Component

Matrix Element

Mg · 0.333

Related Tasks

Related computation task IDs (5)

aaadmlhb aaadrmtw aaaeukia aaaexpdj aaafwwhj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636240

Reference Citation

The crystal structure and related material properties of MgCuSn were obtained from the Materials Project database (MP-ID: mp-636240, 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…

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Raw CIF Data

# generated using pymatgen
data_MgCuSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52566725
_cell_length_b   4.52566725
_cell_length_c   4.52566725
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuSn
_chemical_formula_sum   'Mg1 Cu1 Sn1'
_cell_volume   65.54398752
_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
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn2  1  0.25000000  0.25000000  0.25000000  1.0

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