Mg6TiGa

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021318 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6TiGa

MP-ID

mp-1021318

Elements

Sites

Density

2.6272

g/cm³

Volume

333.00

Å³

Cell a

4.8402

Cell b

6.3120

Cell c

10.8996

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
16.23	5.4622	36.0	(0,1,1)
16.26	5.4498	11.9	(0,0,2)
18.33	4.8402	1.7	(1,0,0)
24.57	3.6226	6.6	(1,1,1)
24.60	3.6189	8.4	(1,0,2)
28.28	3.1560	5.2	(0,2,0)
28.34	3.1488	2.6	(0,1,3)
32.79	2.7311	34.6	(0,2,2)
32.87	2.7249	7.7	(0,0,4)
33.96	2.6394	11.5	(1,1,3)
37.15	2.4201	38.5	(2,0,0)
37.82	2.3786	100.0	(1,2,2)
37.89	2.3745	60.7	(1,0,4)
40.78	2.2126	6.9	(2,1,1)
40.80	2.2118	2.3	(2,0,2)
43.82	2.0659	2.3	(0,3,1)
47.33	1.9205	2.4	(2,2,0)
47.38	1.9188	1.3	(2,1,3)
47.87	1.9000	1.7	(1,3,1)
47.94	1.8974	5.4	(1,2,4)
47.99	1.8959	5.2	(1,1,5)
50.38	1.8113	19.6	(2,2,2)
50.43	1.8095	4.4	(2,0,4)
53.79	1.7042	2.9	(1,3,3)

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Energy Properties

Formation Energy/atom

0.05348

eV/atom

Energy/atom

-2.53483

eV/atom

Energy above Hull

0.1714

eV/atom

Uncorrected Energy

-2.5348

eV/atom

Volume/atom

20.81

Å³

c/a Ratio

2.2519

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0892

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003270

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

58.2652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.641%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1719

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.102

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.714

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021318

Reference Citation

The crystal structure and related material properties of Mg6TiGa were obtained from the Materials Project database (MP-ID: mp-1021318, 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_Mg6TiGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84016600
_cell_length_b   6.31203500
_cell_length_c   10.89964000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiGa
_chemical_formula_sum   'Mg12 Ti2 Ga2'
_cell_volume   332.99814099
_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  0.25382600  0.91779200  1.0
  Mg  Mg1  1  0.00000000  0.74617400  0.91779200  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.16675300  1.0
  Mg  Mg3  1  0.50000000  0.24443600  0.08591600  1.0
  Mg  Mg4  1  0.50000000  0.75556400  0.08591600  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.33262100  1.0
  Mg  Mg6  1  0.00000000  0.75382600  0.41779200  1.0
  Mg  Mg7  1  0.00000000  0.24617400  0.41779200  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.66675300  1.0
  Mg  Mg9  1  0.50000000  0.74443600  0.58591600  1.0
  Mg  Mg10  1  0.50000000  0.25556400  0.58591600  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.83262100  1.0
  Ti  Ti12  1  0.00000000  0.50000000  0.67609100  1.0
  Ti  Ti13  1  0.00000000  0.00000000  0.17609100  1.0
  Ga  Ga14  1  0.50000000  0.50000000  0.81711900  1.0
  Ga  Ga15  1  0.50000000  0.00000000  0.31711900  1.0

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