KMg6Ti

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1021423 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

KMg6Ti

MP-ID

mp-1021423

Elements

Sites

Density

1.8933

g/cm³

Volume

204.18

Å³

Cell a

6.7128

Cell b

6.7128

Cell c

4.5311

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.19	6.7128	6.1	(1,0,0)
18.69	4.7467	6.8	(1,1,0)
19.59	4.5311	2.5	(0,0,1)
26.56	3.3564	3.3	(2,0,0)
27.21	3.2775	3.6	(1,1,1)
33.22	2.6971	100.0	(2,0,1)
35.88	2.5026	1.8	(2,1,1)
37.91	2.3734	32.3	(2,2,0)
39.79	2.2655	15.7	(0,0,2)
40.31	2.2376	1.1	(3,0,0)
43.02	2.1024	2.0	(2,2,1)
44.30	2.0446	1.1	(1,1,2)
45.19	2.0063	2.8	(3,0,1)
47.29	1.9223	2.4	(3,1,1)
48.92	1.8618	1.9	(3,2,0)
53.19	1.7221	1.7	(3,2,1)
54.69	1.6782	9.2	(4,0,0)
56.12	1.6388	19.1	(2,2,2)
58.66	1.5737	1.1	(4,0,1)
61.81	1.5010	1.1	(4,2,0)
64.82	1.4384	1.6	(3,2,2)
65.51	1.4249	19.4	(4,2,1)
68.07	1.3773	10.8	(2,0,3)
69.73	1.3485	8.3	(4,0,2)

Get direct link

Energy Properties

Formation Energy/atom

0.26247

eV/atom

Energy/atom

-2.08874

eV/atom

Energy above Hull

0.2625

eV/atom

Uncorrected Energy

-2.0887

eV/atom

Volume/atom

25.52

Å³

c/a Ratio

0.6750

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0472

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010030

μB/Å³

Elastic Properties

K_VRH

48.731

GPa

G_VRH

21.953

GPa

Young's Modulus E

57.261

GPa

Poisson Ratio ν

0.304

Pugh Ratio K/G

2.220

Vickers Hardness Est.

1.793

GPa

Ductility

Brittle

Anisotropy

-2.988

Lame λ

34.096

GPa

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

1.1381

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1886

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.614

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-2.9880

Homogeneous Poisson ν

0.3040

Debye Temperature

409.0

Sound Velocity

3,805.5

m/s

Homogeneity

0.3040

Related Tasks

Related computation task IDs (2)

aaacgdua aaaeaexw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021423

Reference Citation

The crystal structure and related material properties of KMg6Ti were obtained from the Materials Project database (MP-ID: mp-1021423, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_KMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71283700
_cell_length_b   6.71283700
_cell_length_c   4.53106100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6Ti
_chemical_formula_sum   'K1 Mg6 Ti1'
_cell_volume   204.17948904
_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  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.27936900  0.72063100  0.00000000  1.0
  Mg  Mg4  1  0.72063100  0.27936900  0.00000000  1.0
  Mg  Mg5  1  0.27936900  0.27936900  0.00000000  1.0
  Mg  Mg6  1  0.72063100  0.72063100  0.00000000  1.0
  Ti  Ti7  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link