Mg14ZrNb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027833 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZrNb

MP-ID

mp-1027833

Elements

Sites

Density

2.4559

g/cm³

Volume

354.58

Å³

Cell a

6.4052

Cell b

6.4052

Cell c

9.9798

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
15.98	5.5470	36.6	(1,0,-1,0)
17.78	4.9899	8.9	(0,0,0,2)
23.99	3.7098	24.0	(1,0,-1,2)
27.86	3.2026	8.9	(2,-1,-1,0)
32.28	2.7735	28.6	(2,0,-2,0)
33.24	2.6952	11.0	(2,-1,-1,2)
36.00	2.4949	23.7	(0,0,0,4)
37.09	2.4242	100.0	(2,0,-2,2)
39.61	2.2754	7.3	(1,0,-1,4)
43.15	2.0966	1.5	(3,-1,-2,0)
43.15	2.0966	3.0	(2,1,-3,0)
46.12	1.9682	1.5	(2,-1,-1,4)
46.12	1.9682	2.9	(1,1,-2,4)
47.01	1.9329	9.6	(3,-1,-2,2)
49.12	1.8549	16.9	(2,0,-2,4)
49.28	1.8490	1.2	(3,0,-3,0)
52.80	1.7338	2.9	(3,0,-3,2)
57.41	1.6051	2.5	(3,-1,-2,4)
57.41	1.6051	1.3	(1,2,-3,4)
57.56	1.6013	17.3	(4,-2,-2,0)
57.88	1.5932	2.0	(1,0,-1,6)
60.15	1.5385	1.4	(3,1,-4,0)
60.74	1.5247	1.3	(2,2,-4,2)
62.52	1.4855	1.8	(3,0,-3,4)

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Energy Properties

Formation Energy/atom

0.14382

eV/atom

Energy/atom

-2.44840

eV/atom

Energy above Hull

0.1438

eV/atom

Uncorrected Energy

-2.4484

eV/atom

Volume/atom

22.16

Å³

c/a Ratio

1.5581

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

2.0755

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.130%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0700

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.065

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.767

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027833

Reference Citation

The crystal structure and related material properties of Mg14ZrNb were obtained from the Materials Project database (MP-ID: mp-1027833, 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_Mg14ZrNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40516056
_cell_length_b   6.40516004
_cell_length_c   9.97975769
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrNb
_chemical_formula_sum   'Mg14 Zr1 Nb1'
_cell_volume   354.57705042
_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  0.17081538  0.83540719  0.12500000  1.0
  Mg  Mg1  1  0.16745341  0.83372621  0.62500000  1.0
  Mg  Mg2  1  0.66459281  0.32918462  0.12500000  1.0
  Mg  Mg3  1  0.66627379  0.33254659  0.62500000  1.0
  Mg  Mg4  1  0.66459281  0.83540719  0.12500000  1.0
  Mg  Mg5  1  0.66627379  0.83372621  0.62500000  1.0
  Mg  Mg6  1  0.32852940  0.17147060  0.37934590  1.0
  Mg  Mg7  1  0.32852940  0.17147060  0.87065410  1.0
  Mg  Mg8  1  0.32852940  0.65705981  0.37934590  1.0
  Mg  Mg9  1  0.32852940  0.65705981  0.87065410  1.0
  Mg  Mg10  1  0.84294019  0.17147060  0.37934590  1.0
  Mg  Mg11  1  0.84294019  0.17147060  0.87065410  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37333677  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87666323  1.0
  Zr  Zr14  1  0.16666700  0.33333300  0.12500000  1.0
  Nb  Nb15  1  0.16666700  0.33333300  0.62500000  1.0

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