KLiMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026396 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

KLiMg14

MP-ID

mp-1026396

Elements

Sites

Density

1.6318

g/cm³

Volume

393.11

Å³

Cell a

6.6191

Cell b

6.6191

Cell c

10.3607

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
8.53	10.3607	4.3	(0,0,0,1)
17.68	5.0158	8.8	(1,0,-1,1)
25.80	3.4536	2.1	(0,0,0,3)
28.31	3.1526	1.3	(2,-1,-1,1)
28.31	3.1526	2.6	(1,1,-2,1)
30.21	2.9582	4.0	(1,0,-1,3)
31.21	2.8662	24.7	(2,0,-2,0)
31.21	2.8662	12.3	(0,2,-2,0)
32.41	2.7624	2.8	(2,0,-2,1)
34.63	2.5902	35.8	(0,0,0,4)
35.80	2.5079	100.0	(2,0,-2,2)
35.80	2.5079	50.0	(0,2,-2,2)
42.63	2.1207	1.5	(3,-1,-2,1)
47.30	1.9217	21.4	(2,0,-2,4)
49.67	1.8353	1.7	(3,-1,-2,3)
52.07	1.7563	1.3	(2,-1,-1,5)
54.66	1.6793	1.7	(2,0,-2,5)
55.53	1.6548	8.9	(4,-2,-2,0)
55.53	1.6548	17.7	(2,2,-4,0)
62.83	1.4791	25.0	(2,0,-2,6)
65.09	1.4331	4.0	(4,0,-4,0)
67.12	1.3945	27.9	(4,-2,-2,4)
67.86	1.3812	13.8	(4,0,-4,2)
67.86	1.3812	6.9	(0,4,-4,2)

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Energy Properties

Formation Energy/atom

0.11788

eV/atom

Energy/atom

-4.05557

eV/atom

Energy above Hull

0.1283

eV/atom

Uncorrected Energy

-1.4914

eV/atom

Volume/atom

24.57

Å³

c/a Ratio

1.5653

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.875

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

7.5473

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.053%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1385

smaller = more stable mixing

VEC

1.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.737

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026396

Reference Citation

The crystal structure and related material properties of KLiMg14 were obtained from the Materials Project database (MP-ID: mp-1026396, 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_KLiMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61908995
_cell_length_b   6.61908937
_cell_length_c   10.36070690
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiMg14
_chemical_formula_sum   'K1 Li1 Mg14'
_cell_volume   393.11221167
_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  0.12500000  1.0
  Li  Li1  1  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg2  1  0.17277999  0.83638950  0.12500000  1.0
  Mg  Mg3  1  0.16712042  0.83355971  0.62500000  1.0
  Mg  Mg4  1  0.66361050  0.32722001  0.12500000  1.0
  Mg  Mg5  1  0.66644029  0.33287958  0.62500000  1.0
  Mg  Mg6  1  0.66361050  0.83638950  0.12500000  1.0
  Mg  Mg7  1  0.66644029  0.83355971  0.62500000  1.0
  Mg  Mg8  1  0.33721075  0.16278925  0.38635408  1.0
  Mg  Mg9  1  0.33721075  0.16278925  0.86364592  1.0
  Mg  Mg10  1  0.33721075  0.67442249  0.38635408  1.0
  Mg  Mg11  1  0.33721075  0.67442249  0.86364592  1.0
  Mg  Mg12  1  0.82557751  0.16278925  0.38635408  1.0
  Mg  Mg13  1  0.82557751  0.16278925  0.86364592  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37117250  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87882750  1.0

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