Mg6TiW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021351 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6TiW

MP-ID

mp-1021351

Elements

Sites

Density

3.9822

g/cm³

Volume

314.86

Å³

Cell a

4.9699

Cell b

5.7373

Cell c

11.0424

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
16.05	5.5212	77.4	(0,0,2)
17.42	5.0911	64.3	(0,1,1)
17.85	4.9699	53.8	(1,0,0)
24.09	3.6938	46.9	(1,0,2)
25.04	3.5564	51.7	(1,1,1)
28.82	3.0980	19.3	(0,1,3)
31.18	2.8687	13.9	(0,2,0)
32.43	2.7606	18.6	(0,0,4)
34.10	2.6291	24.7	(1,1,3)
35.26	2.5456	44.1	(0,2,2)
36.15	2.4850	44.1	(2,0,0)
36.15	2.4845	18.7	(1,2,0)
37.26	2.4133	72.1	(1,0,4)
39.78	2.2660	16.2	(2,0,2)
39.79	2.2657	100.0	(1,2,2)
40.39	2.2332	16.6	(2,1,1)
43.93	2.0611	5.9	(0,1,5)
45.61	1.9891	8.3	(0,2,4)
46.87	1.9384	10.8	(2,1,3)
47.77	1.9038	11.1	(1,1,5)
48.30	1.8844	4.6	(0,3,1)
48.47	1.8783	8.2	(2,2,0)
49.34	1.8469	11.4	(2,0,4)
49.35	1.8467	18.4	(1,2,4)

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Energy Properties

Formation Energy/atom

0.34891

eV/atom

Energy/atom

-3.48065

eV/atom

Energy above Hull

0.3539

eV/atom

Uncorrected Energy

-3.4807

eV/atom

Volume/atom

19.68

Å³

c/a Ratio

2.2218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

3.1722

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.898%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3447

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.693

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdfz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021351

Reference Citation

The crystal structure and related material properties of Mg6TiW were obtained from the Materials Project database (MP-ID: mp-1021351, 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_Mg6TiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96993500
_cell_length_b   5.73731200
_cell_length_c   11.04236100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiW
_chemical_formula_sum   'Mg12 Ti2 W2'
_cell_volume   314.86262928
_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  0.24950800  0.42365700  1.0
  Mg  Mg1  1  0.50000000  0.75049200  0.42365700  1.0
  Mg  Mg2  1  0.00000000  0.74308600  0.08587500  1.0
  Mg  Mg3  1  0.00000000  0.25691400  0.08587500  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32036000  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.31582900  1.0
  Mg  Mg6  1  0.50000000  0.74950800  0.92365700  1.0
  Mg  Mg7  1  0.50000000  0.25049200  0.92365700  1.0
  Mg  Mg8  1  0.00000000  0.24308600  0.58587500  1.0
  Mg  Mg9  1  0.00000000  0.75691400  0.58587500  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82036000  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.81582900  1.0
  Ti  Ti12  1  0.50000000  0.00000000  0.17101500  1.0
  Ti  Ti13  1  0.50000000  0.50000000  0.67101500  1.0
  W  W14  1  0.50000000  0.50000000  0.17372600  1.0
  W  W15  1  0.50000000  0.00000000  0.67372600  1.0

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