Mg14TiC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026391 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14TiC

MP-ID

mp-1026391

Elements

Sites

Density

1.9883

g/cm³

Volume

334.19

Å³

Cell a

6.2882

Cell b

6.2882

Cell c

9.7589

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
9.06	9.7589	2.3	(0,0,0,1)
16.28	5.4458	1.7	(1,0,-1,0)
18.66	4.7555	3.2	(1,0,-1,1)
18.66	4.7555	1.6	(0,1,-1,1)
27.42	3.2530	1.6	(0,0,0,3)
29.86	2.9926	2.9	(2,-1,-1,1)
32.05	2.7927	3.9	(1,0,-1,3)
32.89	2.7229	16.8	(2,0,-2,0)
32.89	2.7229	8.4	(0,2,-2,0)
34.19	2.6227	2.0	(2,0,-2,1)
36.84	2.4397	23.4	(0,0,0,4)
37.84	2.3777	100.0	(2,0,-2,2)
45.01	2.0140	1.0	(2,1,-3,1)
50.21	1.8170	13.7	(2,0,-2,4)
52.62	1.7394	1.1	(3,-1,-2,3)
55.41	1.6583	1.3	(2,-1,-1,5)
58.15	1.5863	1.4	(2,0,-2,5)
58.73	1.5721	16.8	(4,-2,-2,0)
67.02	1.3963	15.0	(2,0,-2,6)
68.98	1.3614	2.4	(4,0,-4,0)
71.38	1.3215	5.7	(4,-2,-2,4)
71.38	1.3215	11.3	(2,2,-4,4)
72.01	1.3114	8.5	(4,0,-4,2)
72.01	1.3114	4.3	(0,4,-4,2)

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Energy Properties

Formation Energy/atom

0.33771

eV/atom

Energy/atom

-2.15936

eV/atom

Energy above Hull

0.4387

eV/atom

Uncorrected Energy

-2.1594

eV/atom

Volume/atom

20.89

Å³

c/a Ratio

1.5519

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5606

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.063

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.6906

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.070%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3016

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.516

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026391

Reference Citation

The crystal structure and related material properties of Mg14TiC were obtained from the Materials Project database (MP-ID: mp-1026391, 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_Mg14TiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28823802
_cell_length_b   6.28823753
_cell_length_c   9.75890918
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000260
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiC
_chemical_formula_sum   'Mg14 Ti1 C1'
_cell_volume   334.18719625
_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  0.17705166  0.83852533  0.12500000  1.0
  Mg  Mg1  1  0.15946228  0.82973064  0.62500000  1.0
  Mg  Mg2  1  0.66147467  0.32294834  0.12500000  1.0
  Mg  Mg3  1  0.67026936  0.34053772  0.62500000  1.0
  Mg  Mg4  1  0.66147467  0.83852533  0.12500000  1.0
  Mg  Mg5  1  0.67026936  0.82973064  0.62500000  1.0
  Mg  Mg6  1  0.32257356  0.17742644  0.38982305  1.0
  Mg  Mg7  1  0.32257356  0.17742644  0.86017695  1.0
  Mg  Mg8  1  0.32257356  0.64514812  0.38982305  1.0
  Mg  Mg9  1  0.32257356  0.64514812  0.86017695  1.0
  Mg  Mg10  1  0.85485188  0.17742644  0.38982305  1.0
  Mg  Mg11  1  0.85485188  0.17742644  0.86017695  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.36725775  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.88274225  1.0
  Ti  Ti14  1  0.16666700  0.33333300  0.12500000  1.0
  C  C15  1  0.16666700  0.33333300  0.62500000  1.0

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