Mg14NiSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028340 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14NiSb

MP-ID

mp-1028340

Elements

Sites

Density

2.4963

g/cm³

Volume

346.38

Å³

Cell a

6.2430

Cell b

6.2430

Cell c

10.2623

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
8.62	10.2623	5.0	(0,0,0,1)
16.40	5.4066	50.9	(1,0,-1,0)
17.28	5.1312	14.7	(0,0,0,2)
18.55	4.7833	10.8	(1,0,-1,1)
23.91	3.7218	36.9	(1,0,-1,2)
26.05	3.4208	3.1	(0,0,0,3)
28.60	3.1215	12.6	(2,-1,-1,0)
29.92	2.9864	4.5	(2,-1,-1,1)
30.93	2.8907	4.9	(1,0,-1,3)
33.14	2.7033	41.7	(2,0,-2,0)
33.61	2.6668	16.1	(2,-1,-1,2)
34.30	2.6141	3.6	(2,0,-2,1)
34.97	2.5656	38.7	(0,0,0,4)
37.61	2.3917	100.0	(2,0,-2,2)
37.61	2.3917	50.0	(0,2,-2,2)
38.85	2.3179	11.4	(1,0,-1,4)
44.33	2.0435	4.3	(3,-1,-2,0)
44.33	2.0435	2.2	(1,2,-3,0)
45.25	2.0041	1.6	(2,1,-3,1)
45.78	1.9820	7.3	(2,-1,-1,4)
47.92	1.8985	4.6	(3,-1,-2,2)
47.92	1.8985	9.1	(2,1,-3,2)
48.95	1.8609	26.7	(2,0,-2,4)
50.65	1.8022	1.7	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

0.00250

eV/atom

Energy/atom

-2.04349

eV/atom

Energy above Hull

0.0981

eV/atom

Uncorrected Energy

-2.0315

eV/atom

Volume/atom

21.65

Å³

c/a Ratio

1.6438

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 · 0.875

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

0.3466

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.876%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2230

smaller = more stable mixing

VEC

2.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.807

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.797

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028340

Reference Citation

The crystal structure and related material properties of Mg14NiSb were obtained from the Materials Project database (MP-ID: mp-1028340, 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_Mg14NiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24295028
_cell_length_b   6.24294980
_cell_length_c   10.26229190
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000256
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NiSb
_chemical_formula_sum   'Mg14 Ni1 Sb1'
_cell_volume   346.38151132
_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  0.16261642  0.83130771  0.12500000  1.0
  Mg  Mg1  1  0.16582832  0.83291366  0.62500000  1.0
  Mg  Mg2  1  0.66869229  0.33738358  0.12500000  1.0
  Mg  Mg3  1  0.66708634  0.33417168  0.62500000  1.0
  Mg  Mg4  1  0.66869229  0.83130771  0.12500000  1.0
  Mg  Mg5  1  0.66708634  0.83291366  0.62500000  1.0
  Mg  Mg6  1  0.32909275  0.17090725  0.35865445  1.0
  Mg  Mg7  1  0.32909275  0.17090725  0.89134555  1.0
  Mg  Mg8  1  0.32909275  0.65818650  0.35865445  1.0
  Mg  Mg9  1  0.32909275  0.65818650  0.89134555  1.0
  Mg  Mg10  1  0.84181350  0.17090725  0.35865445  1.0
  Mg  Mg11  1  0.84181350  0.17090725  0.89134555  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37434053  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87565947  1.0
  Ni  Ni14  1  0.16666700  0.33333300  0.12500000  1.0
  Sb  Sb15  1  0.16666700  0.33333300  0.62500000  1.0

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