Mg14NbSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026397 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14NbSn

MP-ID

mp-1026397

Elements

Sites

Density

2.5788

g/cm³

Volume

355.37

Å³

Cell a

6.3188

Cell b

6.3188

Cell c

10.2771

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
16.20	5.4723	29.4	(1,0,-1,0)
16.20	5.4723	14.7	(0,1,-1,0)
17.26	5.1386	12.0	(0,0,0,2)
18.37	4.8302	1.1	(1,0,-1,1)
23.75	3.7459	31.8	(1,0,-1,2)
28.25	3.1594	11.1	(2,-1,-1,0)
32.73	2.7361	28.9	(2,0,-2,0)
33.29	2.6914	4.8	(2,-1,-1,2)
33.29	2.6914	9.6	(1,1,-2,2)
34.92	2.5693	25.7	(0,0,0,4)
37.23	2.4151	100.0	(2,0,-2,2)
38.72	2.3257	10.3	(1,0,-1,4)
43.77	2.0683	2.0	(3,-1,-2,0)
43.77	2.0683	4.0	(2,1,-3,0)
45.50	1.9934	6.2	(2,-1,-1,4)
47.38	1.9187	8.3	(3,-1,-2,2)
47.38	1.9187	4.1	(1,2,-3,2)
48.61	1.8730	18.7	(2,0,-2,4)
50.00	1.8241	1.6	(3,0,-3,0)
53.29	1.7190	3.9	(3,0,-3,2)
56.28	1.6347	3.1	(1,0,-1,6)
57.17	1.6111	5.6	(3,-1,-2,4)
58.42	1.5797	5.6	(4,-2,-2,0)
58.42	1.5797	11.2	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

0.05872

eV/atom

Energy/atom

-2.24987

eV/atom

Energy above Hull

0.0933

eV/atom

Uncorrected Energy

-2.2499

eV/atom

Volume/atom

22.21

Å³

c/a Ratio

1.6264

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.9657

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.463%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1680

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.034

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.800

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026397

Reference Citation

The crystal structure and related material properties of Mg14NbSn were obtained from the Materials Project database (MP-ID: mp-1026397, 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_Mg14NbSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31883524
_cell_length_b   6.31883474
_cell_length_c   10.27710242
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbSn
_chemical_formula_sum   'Mg14 Nb1 Sn1'
_cell_volume   355.36555772
_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  0.16549297  0.83274599  0.12500000  1.0
  Mg  Mg1  1  0.16880990  0.83440445  0.62500000  1.0
  Mg  Mg2  1  0.66725401  0.33450703  0.12500000  1.0
  Mg  Mg3  1  0.66559555  0.33119010  0.62500000  1.0
  Mg  Mg4  1  0.66725401  0.83274599  0.12500000  1.0
  Mg  Mg5  1  0.66559555  0.83440445  0.62500000  1.0
  Mg  Mg6  1  0.32854202  0.17145798  0.38134456  1.0
  Mg  Mg7  1  0.32854202  0.17145798  0.86865544  1.0
  Mg  Mg8  1  0.32854202  0.65708505  0.38134456  1.0
  Mg  Mg9  1  0.32854202  0.65708505  0.86865544  1.0
  Mg  Mg10  1  0.84291495  0.17145798  0.38134456  1.0
  Mg  Mg11  1  0.84291495  0.17145798  0.86865544  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37909061  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87090939  1.0
  Nb  Nb14  1  0.16666700  0.33333300  0.62500000  1.0
  Sn  Sn15  1  0.16666700  0.33333300  0.12500000  1.0

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