Mg14ZrBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027870 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZrBi

MP-ID

mp-1027870

Elements

Sites

Density

2.8525

g/cm³

Volume

372.84

Å³

Cell a

6.3963

Cell b

6.3963

Cell c

10.5230

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
8.40	10.5230	13.4	(0,0,0,1)
16.00	5.5393	68.8	(1,0,-1,0)
16.85	5.2615	20.0	(0,0,0,2)
18.10	4.9017	19.6	(1,0,-1,1)
23.32	3.8149	55.2	(1,0,-1,2)
25.39	3.5077	2.4	(0,0,0,3)
27.90	3.1981	18.4	(2,-1,-1,0)
29.18	3.0599	6.7	(2,-1,-1,1)
30.16	2.9635	6.3	(1,0,-1,3)
32.32	2.7697	21.3	(2,0,-2,0)
32.32	2.7697	10.7	(0,2,-2,0)
32.77	2.7329	8.1	(2,-1,-1,2)
32.77	2.7329	16.2	(1,1,-2,2)
33.46	2.6785	5.2	(2,0,-2,1)
34.08	2.6307	25.8	(0,0,0,4)
36.67	2.4508	100.0	(2,0,-2,2)
37.86	2.3764	17.0	(1,0,-1,4)
38.08	2.3633	3.5	(2,-1,-1,3)
41.54	2.1737	2.3	(2,0,-2,3)
43.21	2.0937	3.7	(3,-1,-2,0)
43.21	2.0937	7.3	(2,1,-3,0)
44.10	2.0534	4.8	(3,-1,-2,1)
44.60	2.0317	10.6	(2,-1,-1,4)
46.14	1.9674	1.4	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

0.02321

eV/atom

Energy/atom

-2.18081

eV/atom

Energy above Hull

0.0699

eV/atom

Uncorrected Energy

-2.1808

eV/atom

Volume/atom

23.30

Å³

c/a Ratio

1.6452

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

0.6832

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.000%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1716

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.496

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.816

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027870

Reference Citation

The crystal structure and related material properties of Mg14ZrBi were obtained from the Materials Project database (MP-ID: mp-1027870, 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_Mg14ZrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39628481
_cell_length_b   6.39628429
_cell_length_c   10.52297558
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000275
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrBi
_chemical_formula_sum   'Mg14 Zr1 Bi1'
_cell_volume   372.84191833
_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  0.17165440  0.83582670  0.12500000  1.0
  Mg  Mg1  1  0.16370219  0.83185060  0.62500000  1.0
  Mg  Mg2  1  0.66417330  0.32834560  0.12500000  1.0
  Mg  Mg3  1  0.66814940  0.33629781  0.62500000  1.0
  Mg  Mg4  1  0.66417330  0.83582670  0.12500000  1.0
  Mg  Mg5  1  0.66814940  0.83185060  0.62500000  1.0
  Mg  Mg6  1  0.33048491  0.16951509  0.36774567  1.0
  Mg  Mg7  1  0.33048491  0.16951509  0.88225433  1.0
  Mg  Mg8  1  0.33048491  0.66097082  0.36774567  1.0
  Mg  Mg9  1  0.33048491  0.66097082  0.88225433  1.0
  Mg  Mg10  1  0.83902918  0.16951509  0.36774567  1.0
  Mg  Mg11  1  0.83902918  0.16951509  0.88225433  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.36810950  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.88189050  1.0
  Zr  Zr14  1  0.16666700  0.33333300  0.12500000  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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