Mg14SnBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026625 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14SnBi

MP-ID

mp-1026625

Elements

Sites

Density

2.9696

g/cm³

Volume

373.51

Å³

Cell a

6.4372

Cell b

6.4372

Cell c

10.4085

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	10.4085	8.3	(0,0,0,1)
15.90	5.5747	71.8	(1,0,-1,0)
17.04	5.2043	21.3	(0,0,0,2)
18.05	4.9143	10.4	(1,0,-1,1)
23.38	3.8042	64.4	(1,0,-1,2)
27.72	3.2186	6.9	(2,-1,-1,0)
27.72	3.2186	13.8	(1,1,-2,0)
29.04	3.0749	3.6	(2,-1,-1,1)
30.34	2.9456	3.2	(1,0,-1,3)
32.11	2.7874	33.3	(2,0,-2,0)
32.71	2.7374	9.1	(2,-1,-1,2)
32.71	2.7374	18.2	(1,1,-2,2)
33.28	2.6925	2.5	(2,0,-2,1)
34.47	2.6021	24.8	(0,0,0,4)
36.57	2.4571	100.0	(2,0,-2,2)
38.14	2.3596	1.1	(1,1,-2,3)
38.17	2.3579	17.8	(1,0,-1,4)
41.56	2.1730	1.3	(2,0,-2,3)
42.92	2.1071	14.2	(3,-1,-2,0)
43.84	2.0652	2.3	(3,-1,-2,1)
44.79	2.0235	11.9	(2,-1,-1,4)
46.50	1.9531	13.4	(3,-1,-2,2)
46.50	1.9531	6.7	(1,2,-3,2)
47.82	1.9021	14.7	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.00704

eV/atom

Energy/atom

-1.92742

eV/atom

Energy above Hull

0.0522

eV/atom

Uncorrected Energy

-1.9274

eV/atom

Volume/atom

23.34

Å³

c/a Ratio

1.6170

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.4510

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.366%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2251

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.461

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.828

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkrp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026625

Reference Citation

The crystal structure and related material properties of Mg14SnBi were obtained from the Materials Project database (MP-ID: mp-1026625, 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_Mg14SnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43715092
_cell_length_b   6.43715039
_cell_length_c   10.40851813
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000274
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14SnBi
_chemical_formula_sum   'Mg14 Sn1 Bi1'
_cell_volume   373.51398702
_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  0.16582903  0.83291401  0.12500000  1.0
  Mg  Mg1  1  0.16543790  0.83271845  0.62500000  1.0
  Mg  Mg2  1  0.66708599  0.33417097  0.12500000  1.0
  Mg  Mg3  1  0.66728155  0.33456210  0.62500000  1.0
  Mg  Mg4  1  0.66708599  0.83291401  0.12500000  1.0
  Mg  Mg5  1  0.66728155  0.83271845  0.62500000  1.0
  Mg  Mg6  1  0.33730406  0.16269594  0.37331032  1.0
  Mg  Mg7  1  0.33730406  0.16269594  0.87668968  1.0
  Mg  Mg8  1  0.33730406  0.67460911  0.37331032  1.0
  Mg  Mg9  1  0.33730406  0.67460911  0.87668968  1.0
  Mg  Mg10  1  0.82539089  0.16269594  0.37331032  1.0
  Mg  Mg11  1  0.82539089  0.16269594  0.87668968  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37627298  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87372702  1.0
  Sn  Sn14  1  0.16666700  0.33333300  0.12500000  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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