Mg14NbSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026520 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14NbSb

MP-ID

mp-1026520

Elements

Sites

Density

2.6016

g/cm³

Volume

354.21

Å³

Cell a

6.3351

Cell b

6.3351

Cell c

10.1911

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
16.16	5.4863	44.7	(1,0,-1,0)
17.40	5.0956	12.0	(0,0,0,2)
18.37	4.8308	1.3	(1,0,-1,1)
23.83	3.7336	32.5	(1,0,-1,2)
28.17	3.1675	11.3	(2,-1,-1,0)
32.64	2.7432	29.2	(2,0,-2,0)
33.31	2.6901	4.8	(2,-1,-1,2)
33.31	2.6901	9.6	(1,1,-2,2)
35.23	2.5478	25.2	(0,0,0,4)
37.23	2.4154	100.0	(2,0,-2,2)
38.98	2.3108	9.8	(1,0,-1,4)
43.65	2.0736	6.1	(3,-1,-2,0)
45.70	1.9853	6.0	(2,-1,-1,4)
47.33	1.9207	7.8	(3,-1,-2,2)
47.33	1.9207	3.9	(1,2,-3,2)
48.78	1.8668	18.3	(2,0,-2,4)
49.86	1.8288	2.3	(3,0,-3,0)
53.22	1.7213	3.8	(3,0,-3,2)
56.74	1.6225	2.9	(1,0,-1,6)
57.29	1.6083	5.4	(3,-1,-2,4)
58.26	1.5838	5.6	(4,-2,-2,0)
58.26	1.5838	11.2	(2,2,-4,0)
60.88	1.5216	2.6	(4,-1,-3,0)
61.29	1.5124	1.6	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

0.04136

eV/atom

Energy/atom

-2.27469

eV/atom

Energy above Hull

0.1131

eV/atom

Uncorrected Energy

-2.2627

eV/atom

Volume/atom

22.14

Å³

c/a Ratio

1.6087

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

0.5814

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.034%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1880

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.866

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.787

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026520

Reference Citation

The crystal structure and related material properties of Mg14NbSb were obtained from the Materials Project database (MP-ID: mp-1026520, 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_Mg14NbSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33507752
_cell_length_b   6.33507701
_cell_length_c   10.19110662
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000266
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbSb
_chemical_formula_sum   'Mg14 Nb1 Sb1'
_cell_volume   354.20590538
_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  0.16816459  0.83408180  0.12500000  1.0
  Mg  Mg1  1  0.16544161  0.83272031  0.62500000  1.0
  Mg  Mg2  1  0.66591820  0.33183541  0.12500000  1.0
  Mg  Mg3  1  0.66727969  0.33455839  0.62500000  1.0
  Mg  Mg4  1  0.66591820  0.83408180  0.12500000  1.0
  Mg  Mg5  1  0.66727969  0.83272031  0.62500000  1.0
  Mg  Mg6  1  0.32962370  0.17037630  0.36899341  1.0
  Mg  Mg7  1  0.32962370  0.17037630  0.88100659  1.0
  Mg  Mg8  1  0.32962370  0.65924839  0.36899341  1.0
  Mg  Mg9  1  0.32962370  0.65924839  0.88100659  1.0
  Mg  Mg10  1  0.84075161  0.17037630  0.36899341  1.0
  Mg  Mg11  1  0.84075161  0.17037630  0.88100659  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37205958  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87794042  1.0
  Nb  Nb14  1  0.16666700  0.33333300  0.12500000  1.0
  Sb  Sb15  1  0.16666700  0.33333300  0.62500000  1.0

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