Mg14ZnBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027906 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZnBi

MP-ID

mp-1027906

Elements

Sites

Density

2.7787

g/cm³

Volume

367.32

Å³

Cell a

6.3856

Cell b

6.3856

Cell c

10.4016

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
8.50	10.4016	22.3	(0,0,0,1)
16.03	5.5301	58.1	(1,0,-1,0)
17.05	5.2008	17.4	(0,0,0,2)
18.17	4.8829	30.7	(1,0,-1,1)
23.48	3.7886	50.7	(1,0,-1,2)
25.69	3.4672	3.5	(0,0,0,3)
27.94	3.1928	5.5	(2,-1,-1,0)
27.94	3.1928	11.0	(1,1,-2,0)
29.26	3.0523	10.8	(2,-1,-1,1)
30.43	2.9376	10.0	(1,0,-1,3)
32.38	2.7651	31.3	(2,0,-2,0)
32.92	2.7210	21.7	(2,-1,-1,2)
33.54	2.6723	7.9	(2,0,-2,1)
34.49	2.6004	25.3	(0,0,0,4)
36.81	2.4415	100.0	(2,0,-2,2)
38.25	2.3532	14.4	(1,0,-1,4)
38.32	2.3487	4.6	(2,-1,-1,3)
41.78	2.1618	2.3	(2,0,-2,3)
41.78	2.1618	1.2	(0,2,-2,3)
43.29	2.0902	7.2	(3,-1,-2,0)
43.29	2.0902	3.6	(1,2,-3,0)
44.20	2.0492	2.3	(3,-1,-2,1)
44.20	2.0492	4.6	(2,1,-3,1)
44.96	2.0163	9.5	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

0.00876

eV/atom

Energy/atom

-1.73977

eV/atom

Energy above Hull

0.0500

eV/atom

Uncorrected Energy

-1.7398

eV/atom

Volume/atom

22.96

Å³

c/a Ratio

1.6289

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

0.6283

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.974%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1855

smaller = more stable mixing

VEC

2.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.427

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.829

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027906

Reference Citation

The crystal structure and related material properties of Mg14ZnBi were obtained from the Materials Project database (MP-ID: mp-1027906, 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_Mg14ZnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38564492
_cell_length_b   6.38564440
_cell_length_c   10.40162563
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZnBi
_chemical_formula_sum   'Mg14 Zn1 Bi1'
_cell_volume   367.31725860
_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  0.16535756  0.83267828  0.12500000  1.0
  Mg  Mg1  1  0.16633568  0.83316734  0.62500000  1.0
  Mg  Mg2  1  0.66732172  0.33464244  0.12500000  1.0
  Mg  Mg3  1  0.66683266  0.33366432  0.62500000  1.0
  Mg  Mg4  1  0.66732172  0.83267828  0.12500000  1.0
  Mg  Mg5  1  0.66683266  0.83316734  0.62500000  1.0
  Mg  Mg6  1  0.33481015  0.16518985  0.36564532  1.0
  Mg  Mg7  1  0.33481015  0.16518985  0.88435468  1.0
  Mg  Mg8  1  0.33481015  0.66962131  0.36564532  1.0
  Mg  Mg9  1  0.33481015  0.66962131  0.88435468  1.0
  Mg  Mg10  1  0.83037869  0.16518985  0.36564532  1.0
  Mg  Mg11  1  0.83037869  0.16518985  0.88435468  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37434047  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87565953  1.0
  Zn  Zn14  1  0.16666700  0.33333300  0.12500000  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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