Mg6TiSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021368 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6TiSi

MP-ID

mp-1021368

Elements

Sites

Density

2.2853

g/cm³

Volume

322.30

Å³

Cell a

4.7837

Cell b

6.2904

Cell c

10.7108

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
16.34	5.4241	9.9	(0,1,1)
16.55	5.3554	5.9	(0,0,2)
18.55	4.7837	1.5	(1,0,0)
24.82	3.5878	2.5	(1,1,1)
28.75	3.1050	2.0	(0,1,3)
33.03	2.7121	31.8	(0,2,2)
33.47	2.6777	8.9	(0,0,4)
34.44	2.6045	1.7	(1,1,3)
37.61	2.3918	37.1	(2,0,0)
38.14	2.3593	100.0	(1,2,2)
38.53	2.3366	55.4	(1,0,4)
41.25	2.1885	1.5	(2,1,1)
48.54	1.8756	1.5	(1,2,4)
48.78	1.8670	2.1	(1,1,5)
50.90	1.7939	17.5	(2,2,2)
51.21	1.7838	5.0	(2,0,4)
54.90	1.6725	1.1	(1,0,6)
58.71	1.5726	9.4	(0,4,0)
59.55	1.5525	16.3	(0,2,6)
68.23	1.3746	16.4	(3,2,2)
68.49	1.3700	9.2	(3,0,4)
69.29	1.3560	1.9	(0,4,4)
70.31	1.3389	2.0	(0,0,8)
71.84	1.3140	9.9	(2,4,0)

Get direct link

Energy Properties

Formation Energy/atom

0.10615

eV/atom

Energy/atom

-2.78180

eV/atom

Energy above Hull

0.2895

eV/atom

Uncorrected Energy

-2.7907

eV/atom

Volume/atom

20.14

Å³

c/a Ratio

2.2390

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002170

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

0.125

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

1.0577

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.318%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1990

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.625

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.636

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdgg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021368

Reference Citation

The crystal structure and related material properties of Mg6TiSi were obtained from the Materials Project database (MP-ID: mp-1021368, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg6TiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78367900
_cell_length_b   6.29040300
_cell_length_c   10.71080800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiSi
_chemical_formula_sum   'Mg12 Ti2 Si2'
_cell_volume   322.30180187
_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  0.25326300  0.08334400  1.0
  Mg  Mg1  1  0.00000000  0.74673700  0.08334400  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.83334200  1.0
  Mg  Mg3  1  0.50000000  0.24672300  0.91323800  1.0
  Mg  Mg4  1  0.50000000  0.75327700  0.91323800  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.66729700  1.0
  Mg  Mg6  1  0.00000000  0.75326300  0.58334400  1.0
  Mg  Mg7  1  0.00000000  0.24673700  0.58334400  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.33334200  1.0
  Mg  Mg9  1  0.50000000  0.74672300  0.41323800  1.0
  Mg  Mg10  1  0.50000000  0.25327700  0.41323800  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.16729700  1.0
  Ti  Ti12  1  0.00000000  0.50000000  0.32151800  1.0
  Ti  Ti13  1  0.00000000  0.00000000  0.82151800  1.0
  Si  Si14  1  0.50000000  0.50000000  0.18467800  1.0
  Si  Si15  1  0.50000000  0.00000000  0.68467800  1.0

Get direct link