Mg14SiBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026682 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14SiBi

MP-ID

mp-1026682

Elements

Sites

Density

2.6673

g/cm³

Volume

359.43

Å³

Cell a

6.3730

Cell b

6.3730

Cell c

10.2187

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
8.65	10.2187	45.7	(0,0,0,1)
16.06	5.5192	44.9	(1,0,-1,0)
17.36	5.1094	13.1	(0,0,0,2)
18.27	4.8561	61.7	(1,0,-1,1)
23.73	3.7494	26.0	(1,0,-1,2)
23.73	3.7494	13.0	(0,1,-1,2)
26.16	3.4062	6.0	(0,0,0,3)
28.00	3.1865	4.2	(2,-1,-1,0)
28.00	3.1865	8.5	(1,1,-2,0)
29.36	3.0420	21.9	(2,-1,-1,1)
30.85	2.8987	19.8	(1,0,-1,3)
32.44	2.7596	29.9	(2,0,-2,0)
33.13	2.7038	16.5	(2,-1,-1,2)
33.64	2.6642	15.7	(2,0,-2,1)
35.13	2.5547	24.6	(0,0,0,4)
37.02	2.4281	100.0	(2,0,-2,2)
38.69	2.3270	9.1	(2,-1,-1,3)
38.84	2.3184	10.6	(1,0,-1,4)
42.14	2.1442	7.3	(2,0,-2,3)
43.38	2.0861	2.8	(3,-1,-2,0)
43.38	2.0861	5.7	(2,1,-3,0)
44.32	2.0439	9.4	(3,-1,-2,1)
44.32	2.0439	4.7	(1,2,-3,1)
45.51	1.9932	7.2	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

0.04530

eV/atom

Energy/atom

-1.96358

eV/atom

Energy above Hull

0.0936

eV/atom

Uncorrected Energy

-1.9636

eV/atom

Volume/atom

22.46

Å³

c/a Ratio

1.6034

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

0.063

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

0.4363

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.617%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2160

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.364

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)

aaacgktu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026682

Reference Citation

The crystal structure and related material properties of Mg14SiBi were obtained from the Materials Project database (MP-ID: mp-1026682, 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

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Raw CIF Data

# generated using pymatgen
data_Mg14SiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37298342
_cell_length_b   6.37298290
_cell_length_c   10.21872406
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000270
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14SiBi
_chemical_formula_sum   'Mg14 Si1 Bi1'
_cell_volume   359.42876748
_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  0.16355474  0.83177687  0.12500000  1.0
  Mg  Mg1  1  0.16636924  0.83318412  0.62500000  1.0
  Mg  Mg2  1  0.66822313  0.33644526  0.12500000  1.0
  Mg  Mg3  1  0.66681588  0.33363076  0.62500000  1.0
  Mg  Mg4  1  0.66822313  0.83177687  0.12500000  1.0
  Mg  Mg5  1  0.66681588  0.83318412  0.62500000  1.0
  Mg  Mg6  1  0.33549319  0.16450681  0.36569778  1.0
  Mg  Mg7  1  0.33549319  0.16450681  0.88430222  1.0
  Mg  Mg8  1  0.33549319  0.67098737  0.36569778  1.0
  Mg  Mg9  1  0.33549319  0.67098737  0.88430222  1.0
  Mg  Mg10  1  0.82901263  0.16450681  0.36569778  1.0
  Mg  Mg11  1  0.82901263  0.16450681  0.88430222  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37752725  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87247275  1.0
  Si  Si14  1  0.16666700  0.33333300  0.12500000  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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