Mg6TiC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021374 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6TiC

MP-ID

mp-1021374

Elements

Sites

Density

2.0993

g/cm³

Volume

162.72

Å³

Cell a

7.1251

Cell b

7.1251

Cell c

3.2145

α Angle

90.00

β Angle

90.00

γ Angle

94.38

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
12.46	7.1043	42.7	(1,0,0)
16.96	5.2271	17.6	(1,-1,0)
18.32	4.8420	9.6	(1,1,0)
25.07	3.5522	4.8	(2,0,0)
27.75	3.2145	2.7	(0,0,1)
28.95	3.0843	18.4	(2,1,0)
30.52	2.9287	15.0	(1,0,1)
33.46	2.6781	11.4	(1,1,1)
34.31	2.6135	38.5	(2,-2,0)
37.14	2.4210	14.2	(2,2,0)
37.74	2.3835	100.0	(2,0,1)
38.00	2.3681	12.9	(3,0,0)
39.17	2.2999	4.1	(3,-1,0)
39.25	2.2954	12.6	(2,-1,1)
40.53	2.2256	3.4	(2,1,1)
41.09	2.1968	23.9	(3,1,0)
44.32	2.0437	1.2	(3,-2,0)
44.69	2.0279	3.6	(2,-2,1)
46.99	1.9339	2.3	(2,2,1)
47.70	1.9066	4.4	(3,0,1)
47.76	1.9044	1.3	(3,2,0)
48.68	1.8705	11.1	(3,-1,1)
50.31	1.8137	10.1	(3,1,1)
51.45	1.7761	6.9	(4,0,0)

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Energy Properties

Formation Energy/atom

0.20087

eV/atom

Energy/atom

-3.16279

eV/atom

Energy above Hull

0.4029

eV/atom

Uncorrected Energy

-3.1628

eV/atom

Volume/atom

20.34

Å³

c/a Ratio

0.4512

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

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

0.125

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

0.5736

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4063

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadxrkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021374

Reference Citation

The crystal structure and related material properties of Mg6TiC were obtained from the Materials Project database (MP-ID: mp-1021374, 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_Mg6TiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12512425
_cell_length_b   7.12512425
_cell_length_c   3.21452300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.38015528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiC
_chemical_formula_sum   'Mg6 Ti1 C1'
_cell_volume   162.71631725
_cell_formula_units_Z   1
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  0.77478800  0.53896500  0.00000000  1.0
  Mg  Mg1  1  0.46103500  0.22521200  0.00000000  1.0
  Mg  Mg2  1  0.34446500  0.65553500  0.00000000  1.0
  Mg  Mg3  1  0.62663200  0.88337700  0.50000000  1.0
  Mg  Mg4  1  0.11662300  0.37336800  0.50000000  1.0
  Mg  Mg5  1  0.09766000  0.90234000  0.50000000  1.0
  Ti  Ti6  1  0.84807000  0.15193000  0.00000000  1.0
  C  C7  1  0.73072800  0.26927200  0.50000000  1.0

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