Mg6NbSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021399 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NbSn

MP-ID

mp-1021399

Elements

Sites

Density

3.4638

g/cm³

Volume

342.72

Å³

Cell a

5.1327

Cell b

6.0392

Cell c

11.0564

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
16.03	5.5282	54.4	(0,0,2)
16.73	5.3001	1.2	(0,1,1)
17.28	5.1327	45.3	(1,0,0)
23.65	3.7614	42.9	(1,0,2)
24.14	3.6871	2.4	(1,1,1)
29.58	3.0196	12.6	(0,2,0)
32.39	2.7641	18.8	(0,0,4)
33.82	2.6501	36.7	(0,2,2)
34.46	2.6026	16.7	(1,2,0)
34.96	2.5663	40.8	(2,0,0)
36.94	2.4337	57.6	(1,0,4)
38.22	2.3547	100.0	(1,2,2)
38.68	2.3277	12.5	(2,0,2)
44.43	2.0389	8.1	(0,2,4)
46.44	1.9555	7.4	(2,2,0)
48.01	1.8949	13.8	(1,2,4)
48.40	1.8807	12.2	(2,0,4)
49.44	1.8436	25.0	(2,2,2)
49.46	1.8427	3.0	(0,0,6)
52.78	1.7344	5.1	(1,0,6)
53.56	1.7109	2.4	(3,0,0)
56.29	1.6344	4.1	(3,0,2)
57.75	1.5964	7.6	(2,2,4)
58.69	1.5730	17.7	(0,2,6)

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Energy Properties

Formation Energy/atom

0.09497

eV/atom

Energy/atom

-2.89174

eV/atom

Energy above Hull

0.1641

eV/atom

Uncorrected Energy

-2.8917

eV/atom

Volume/atom

21.42

Å³

c/a Ratio

2.1541

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1139

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.0717

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.268%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2225

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.273

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.719

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdhn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021399

Reference Citation

The crystal structure and related material properties of Mg6NbSn were obtained from the Materials Project database (MP-ID: mp-1021399, 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_Mg6NbSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13266800
_cell_length_b   6.03920400
_cell_length_c   11.05643800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbSn
_chemical_formula_sum   'Mg12 Nb2 Sn2'
_cell_volume   342.71894190
_cell_formula_units_Z   2
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  0.25153100  0.41778000  1.0
  Mg  Mg1  1  0.50000000  0.74846900  0.41778000  1.0
  Mg  Mg2  1  0.00000000  0.73907700  0.08305400  1.0
  Mg  Mg3  1  0.00000000  0.26092300  0.08305400  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33482700  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.32691200  1.0
  Mg  Mg6  1  0.50000000  0.75153100  0.91778000  1.0
  Mg  Mg7  1  0.50000000  0.24846900  0.91778000  1.0
  Mg  Mg8  1  0.00000000  0.23907700  0.58305400  1.0
  Mg  Mg9  1  0.00000000  0.76092300  0.58305400  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83482700  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.82691200  1.0
  Nb  Nb12  1  0.50000000  0.50000000  0.16935100  1.0
  Nb  Nb13  1  0.50000000  0.00000000  0.66935100  1.0
  Sn  Sn14  1  0.50000000  0.00000000  0.16723800  1.0
  Sn  Sn15  1  0.50000000  0.50000000  0.66723800  1.0

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