Mg6SnBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021377 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6SnBi

MP-ID

mp-1021377

Elements

Sites

Density

4.0093

g/cm³

Volume

392.24

Å³

Cell a

5.3185

Cell b

6.6288

Cell c

11.1257

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
15.56	5.6946	12.9	(0,1,1)
15.93	5.5628	66.6	(0,0,2)
16.67	5.3185	61.1	(1,0,0)
22.88	3.8869	11.5	(1,1,1)
23.14	3.8442	58.9	(1,0,2)
26.90	3.3144	20.3	(0,2,0)
27.56	3.2365	3.6	(0,1,3)
31.42	2.8473	42.2	(0,2,2)
31.81	2.8129	26.8	(1,2,0)
32.18	2.7814	19.6	(0,0,4)
32.38	2.7648	4.8	(1,1,3)
33.70	2.6593	35.3	(2,0,0)
35.77	2.5102	100.0	(1,2,2)
36.45	2.4647	47.8	(1,0,4)
37.32	2.4095	3.3	(2,1,1)
37.49	2.3992	17.3	(2,0,2)
41.67	2.1673	1.3	(0,3,1)
42.43	2.1306	12.8	(0,2,4)
42.87	2.1095	1.2	(0,1,5)
43.64	2.0742	11.6	(2,2,0)
44.07	2.0547	2.1	(2,1,3)
45.18	2.0070	1.9	(1,3,1)
45.88	1.9778	19.7	(1,2,4)
46.30	1.9609	1.8	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.02111

eV/atom

Energy/atom

-2.23141

eV/atom

Energy above Hull

0.0974

eV/atom

Uncorrected Energy

-2.2314

eV/atom

Volume/atom

24.51

Å³

c/a Ratio

2.0919

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0075

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.3949

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.873%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2948

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.754

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.764

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdgb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021377

Reference Citation

The crystal structure and related material properties of Mg6SnBi were obtained from the Materials Project database (MP-ID: mp-1021377, 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_Mg6SnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31849400
_cell_length_b   6.62875400
_cell_length_c   11.12567700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6SnBi
_chemical_formula_sum   'Mg12 Sn2 Bi2'
_cell_volume   392.23561332
_cell_formula_units_Z   2
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  0.50000000  0.24987500  0.58382500  1.0
  Mg  Mg1  1  0.50000000  0.75012500  0.58382500  1.0
  Mg  Mg2  1  0.00000000  0.25292700  0.41821400  1.0
  Mg  Mg3  1  0.00000000  0.74707300  0.41821400  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.66611300  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.16440500  1.0
  Mg  Mg6  1  0.50000000  0.74987500  0.08382500  1.0
  Mg  Mg7  1  0.50000000  0.25012500  0.08382500  1.0
  Mg  Mg8  1  0.00000000  0.75292700  0.91821400  1.0
  Mg  Mg9  1  0.00000000  0.24707300  0.91821400  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.16611300  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.66440500  1.0
  Sn  Sn12  1  0.50000000  0.00000000  0.83255500  1.0
  Sn  Sn13  1  0.50000000  0.50000000  0.33255500  1.0
  Bi  Bi14  1  0.50000000  0.00000000  0.33285400  1.0
  Bi  Bi15  1  0.50000000  0.50000000  0.83285400  1.0

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