KMg14Ti

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026658 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

KMg14Ti

MP-ID

mp-1026658

Elements

Sites

Density

1.8544

g/cm³

Volume

382.57

Å³

Cell a

6.5443

Cell b

6.5443

Cell c

10.3147

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 23)

2θ	d (Å)	I	hkl
8.57	10.3147	1.5	(0,0,0,1)
15.64	5.6675	3.9	(1,0,-1,0)
17.19	5.1574	1.3	(0,0,0,2)
23.32	3.8144	3.4	(1,0,-1,2)
27.25	3.2721	1.0	(2,-1,-1,0)
31.57	2.8337	25.2	(2,0,-2,0)
34.79	2.5787	23.9	(0,0,0,4)
36.17	2.4835	100.0	(2,0,-2,2)
47.68	1.9072	14.5	(2,0,-2,4)
56.23	1.6361	5.8	(4,-2,-2,0)
56.23	1.6361	11.6	(2,2,-4,0)
63.27	1.4698	10.8	(2,0,-2,6)
63.27	1.4698	5.4	(0,2,-2,6)
65.93	1.4169	1.8	(4,0,-4,0)
67.84	1.3815	6.0	(4,-2,-2,4)
67.84	1.3815	12.1	(2,2,-4,4)
68.70	1.3663	9.0	(4,0,-4,2)
68.70	1.3663	4.5	(0,4,-4,2)
73.44	1.2893	2.0	(0,0,0,8)
76.75	1.2418	3.2	(4,0,-4,4)
82.13	1.1736	1.6	(2,0,-2,8)
89.67	1.0934	3.8	(4,0,-4,6)
89.67	1.0934	1.9	(0,4,-4,6)

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Energy Properties

Formation Energy/atom

0.17861

eV/atom

Energy/atom

-1.81223

eV/atom

Energy above Hull

0.1786

eV/atom

Uncorrected Energy

-1.8122

eV/atom

Volume/atom

23.91

Å³

c/a Ratio

1.5762

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9631

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002520

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

0.000

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

1.1951

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1343

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgksw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026658

Reference Citation

The crystal structure and related material properties of KMg14Ti were obtained from the Materials Project database (MP-ID: mp-1026658, 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_KMg14Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54425119
_cell_length_b   6.54425063
_cell_length_c   10.31473687
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000280
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg14Ti
_chemical_formula_sum   'K1 Mg14 Ti1'
_cell_volume   382.56801431
_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
  K  K0  1  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg1  1  0.16705376  0.83352638  0.12500000  1.0
  Mg  Mg2  1  0.17448762  0.83724331  0.62500000  1.0
  Mg  Mg3  1  0.66647362  0.33294624  0.12500000  1.0
  Mg  Mg4  1  0.66275669  0.32551238  0.62500000  1.0
  Mg  Mg5  1  0.66647362  0.83352638  0.12500000  1.0
  Mg  Mg6  1  0.66275669  0.83724331  0.62500000  1.0
  Mg  Mg7  1  0.33431016  0.16568984  0.36028174  1.0
  Mg  Mg8  1  0.33431016  0.16568984  0.88971826  1.0
  Mg  Mg9  1  0.33431016  0.66862132  0.36028174  1.0
  Mg  Mg10  1  0.33431016  0.66862132  0.88971826  1.0
  Mg  Mg11  1  0.83137868  0.16568984  0.36028174  1.0
  Mg  Mg12  1  0.83137868  0.16568984  0.88971826  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37821871  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87178129  1.0
  Ti  Ti15  1  0.16666700  0.33333300  0.12500000  1.0

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