Mg14ZrSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027856 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZrSb

MP-ID

mp-1027856

Elements

Sites

Density

2.5115

g/cm³

Volume

365.80

Å³

Cell a

6.3760

Cell b

6.3760

Cell c

10.3902

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
8.51	10.3902	1.3	(0,0,0,1)
16.05	5.5217	65.0	(1,0,-1,0)
17.07	5.1951	17.9	(0,0,0,2)
18.19	4.8760	2.5	(1,0,-1,1)
23.51	3.7837	47.9	(1,0,-1,2)
27.99	3.1880	16.4	(2,-1,-1,0)
32.43	2.7609	28.8	(2,0,-2,0)
32.43	2.7609	14.4	(0,2,-2,0)
32.96	2.7172	21.2	(2,-1,-1,2)
34.53	2.5976	39.0	(0,0,0,4)
36.87	2.4380	100.0	(2,0,-2,2)
36.87	2.4380	50.0	(0,2,-2,2)
38.29	2.3505	14.8	(1,0,-1,4)
43.36	2.0870	5.9	(3,-1,-2,0)
43.36	2.0870	2.9	(1,2,-3,0)
45.02	2.0137	8.8	(2,-1,-1,4)
46.92	1.9366	5.8	(3,-1,-2,2)
46.92	1.9366	11.5	(2,1,-3,2)
48.10	1.8919	27.8	(2,0,-2,4)
49.52	1.8406	3.3	(3,0,-3,0)
52.76	1.7349	5.5	(3,0,-3,2)
55.62	1.6524	4.4	(1,0,-1,6)
56.57	1.6269	5.3	(3,-1,-2,4)
56.57	1.6269	2.7	(1,2,-3,4)

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Energy Properties

Formation Energy/atom

-0.00758

eV/atom

Energy/atom

-2.22653

eV/atom

Energy above Hull

0.0945

eV/atom

Uncorrected Energy

-2.2145

eV/atom

Volume/atom

22.86

Å³

c/a Ratio

1.6296

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

0.4904

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.283%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1789

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.833

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)

aaacgmmy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027856

Reference Citation

The crystal structure and related material properties of Mg14ZrSb were obtained from the Materials Project database (MP-ID: mp-1027856, 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_Mg14ZrSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37596078
_cell_length_b   6.37596026
_cell_length_c   10.39021830
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrSb
_chemical_formula_sum   'Mg14 Zr1 Sb1'
_cell_volume   365.80238333
_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  0.17218705  0.83609302  0.12500000  1.0
  Mg  Mg1  1  0.16356165  0.83178032  0.62500000  1.0
  Mg  Mg2  1  0.66390698  0.32781295  0.12500000  1.0
  Mg  Mg3  1  0.66821968  0.33643835  0.62500000  1.0
  Mg  Mg4  1  0.66390698  0.83609302  0.12500000  1.0
  Mg  Mg5  1  0.66821968  0.83178032  0.62500000  1.0
  Mg  Mg6  1  0.32955299  0.17044701  0.37143684  1.0
  Mg  Mg7  1  0.32955299  0.17044701  0.87856316  1.0
  Mg  Mg8  1  0.32955299  0.65910697  0.37143684  1.0
  Mg  Mg9  1  0.32955299  0.65910697  0.87856316  1.0
  Mg  Mg10  1  0.84089303  0.17044701  0.37143684  1.0
  Mg  Mg11  1  0.84089303  0.17044701  0.87856316  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.36936702  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.88063298  1.0
  Zr  Zr14  1  0.16666700  0.33333300  0.12500000  1.0
  Sb  Sb15  1  0.16666700  0.33333300  0.62500000  1.0

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