Mg6TiSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021702 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6TiSn

MP-ID

mp-1021702

Elements

Sites

Density

2.9807

g/cm³

Volume

348.08

Å³

Cell a

5.1135

Cell b

6.0945

Cell c

11.1694

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
15.87	5.5847	36.5	(0,0,2)
16.57	5.3499	21.5	(0,1,1)
17.34	5.1135	29.8	(1,0,0)
23.59	3.7714	29.0	(1,0,2)
24.08	3.6965	23.1	(1,1,1)
28.09	3.1772	7.3	(0,1,3)
29.31	3.0472	8.6	(0,2,0)
32.05	2.7923	16.9	(0,0,4)
33.20	2.6987	9.8	(1,1,3)
33.50	2.6750	32.9	(0,2,2)
34.26	2.6177	11.3	(1,2,0)
35.10	2.5568	40.4	(2,0,0)
36.67	2.4508	57.4	(1,0,4)
37.96	2.3702	100.0	(1,2,2)
38.73	2.3247	8.2	(2,0,2)
39.05	2.3069	5.9	(2,1,1)
43.13	2.0974	3.0	(0,1,5)
43.98	2.0587	5.6	(0,2,4)
45.38	1.9987	2.6	(0,3,1)
45.54	1.9919	4.4	(2,1,3)
46.36	1.9587	4.9	(2,2,0)
46.82	1.9405	3.4	(1,1,5)
47.62	1.9098	9.1	(1,2,4)
48.26	1.8857	10.6	(2,0,4)

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Energy Properties

Formation Energy/atom

0.03364

eV/atom

Energy/atom

-2.67734

eV/atom

Energy above Hull

0.1294

eV/atom

Uncorrected Energy

-2.6773

eV/atom

Volume/atom

21.76

Å³

c/a Ratio

2.1843

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8869

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005420

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

2.9594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.095%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2175

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.742

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgfsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021702

Reference Citation

The crystal structure and related material properties of Mg6TiSn were obtained from the Materials Project database (MP-ID: mp-1021702, 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_Mg6TiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11351300
_cell_length_b   6.09447800
_cell_length_c   11.16936900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiSn
_chemical_formula_sum   'Mg12 Ti2 Sn2'
_cell_volume   348.08436541
_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  0.25108300  0.41755900  1.0
  Mg  Mg1  1  0.50000000  0.74891700  0.41755900  1.0
  Mg  Mg2  1  0.00000000  0.74067400  0.08231300  1.0
  Mg  Mg3  1  0.00000000  0.25932600  0.08231300  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33531900  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.32863900  1.0
  Mg  Mg6  1  0.50000000  0.75108300  0.91755900  1.0
  Mg  Mg7  1  0.50000000  0.24891700  0.91755900  1.0
  Mg  Mg8  1  0.00000000  0.24067400  0.58231300  1.0
  Mg  Mg9  1  0.00000000  0.75932600  0.58231300  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83531900  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.82863900  1.0
  Ti  Ti12  1  0.50000000  0.50000000  0.16911000  1.0
  Ti  Ti13  1  0.50000000  0.00000000  0.66911000  1.0
  Sn  Sn14  1  0.50000000  0.00000000  0.16718500  1.0
  Sn  Sn15  1  0.50000000  0.50000000  0.66718500  1.0

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