Mg6SnSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021391 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6SnSb

MP-ID

mp-1021391

Elements

Sites

Density

3.3873

g/cm³

Volume

378.75

Å³

Cell a

5.3176

Cell b

6.1316

Cell c

11.6162

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
15.25	5.8081	1.5	(0,0,2)
16.35	5.4226	53.8	(0,1,1)
22.67	3.9221	44.5	(1,0,2)
23.43	3.7967	39.2	(1,1,1)
27.24	3.2739	11.7	(0,1,3)
29.13	3.0658	12.5	(0,2,0)
30.79	2.9041	28.3	(0,0,4)
32.11	2.7879	28.3	(1,1,3)
33.04	2.7113	7.3	(0,2,2)
33.71	2.6588	37.1	(2,0,0)
35.21	2.5487	20.5	(1,0,4)
37.22	2.4154	100.0	(1,2,2)
37.68	2.3873	14.1	(2,1,1)
41.57	2.1725	9.9	(0,1,5)
42.90	2.1084	7.8	(0,2,4)
43.87	2.0639	6.5	(2,1,3)
45.04	2.0130	4.3	(0,3,1)
45.08	2.0112	4.4	(1,1,5)
45.14	2.0087	7.7	(2,2,0)
46.30	1.9610	18.2	(2,0,4)
46.33	1.9599	1.5	(1,2,4)
47.92	1.8983	5.0	(2,2,2)
48.35	1.8826	5.9	(1,3,1)
50.15	1.8192	4.4	(1,0,6)

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Energy Properties

Formation Energy/atom

-0.08643

eV/atom

Energy/atom

-2.32661

eV/atom

Energy above Hull

0.1100

eV/atom

Uncorrected Energy

-2.3026

eV/atom

Volume/atom

23.67

Å³

c/a Ratio

2.1845

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

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 · 0.750

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

0.3196

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.445%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3018

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.615

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.755

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021391

Reference Citation

The crystal structure and related material properties of Mg6SnSb were obtained from the Materials Project database (MP-ID: mp-1021391, 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_Mg6SnSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31758600
_cell_length_b   6.13163300
_cell_length_c   11.61624200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6SnSb
_chemical_formula_sum   'Mg12 Sn2 Sb2'
_cell_volume   378.75321356
_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  0.00000000  0.25037600  0.09017900  1.0
  Mg  Mg1  1  0.00000000  0.74962400  0.09017900  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.32893200  1.0
  Mg  Mg3  1  0.50000000  0.74920100  0.41149200  1.0
  Mg  Mg4  1  0.50000000  0.25079900  0.41149200  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.17353600  1.0
  Mg  Mg6  1  0.00000000  0.75037600  0.59017900  1.0
  Mg  Mg7  1  0.00000000  0.24962400  0.59017900  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.82893200  1.0
  Mg  Mg9  1  0.50000000  0.24920100  0.91149200  1.0
  Mg  Mg10  1  0.50000000  0.75079900  0.91149200  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.67353600  1.0
  Sn  Sn12  1  0.00000000  0.50000000  0.35639400  1.0
  Sn  Sn13  1  0.00000000  0.00000000  0.85639400  1.0
  Sb  Sb14  1  0.50000000  0.50000000  0.13779600  1.0
  Sb  Sb15  1  0.50000000  0.00000000  0.63779600  1.0

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