KMg14Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026383 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

KMg14Si

MP-ID

mp-1026383

Elements

Sites

Density

1.7747

g/cm³

Volume

381.25

Å³

Cell a

6.4014

Cell b

6.4014

Cell c

10.7430

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 18)

2θ	d (Å)	I	hkl
15.99	5.5438	1.2	(1,0,-1,0)
23.06	3.8577	1.0	(1,0,-1,2)
29.70	3.0080	1.4	(1,0,-1,3)
32.30	2.7719	24.0	(2,0,-2,0)
33.36	2.6858	27.4	(0,0,0,4)
36.48	2.4633	100.0	(2,0,-2,2)
47.12	1.9288	15.1	(2,0,-2,4)
57.60	1.6004	5.6	(4,-2,-2,0)
57.60	1.6004	11.2	(2,2,-4,0)
61.67	1.5040	17.8	(2,0,-2,6)
67.59	1.3859	1.7	(4,0,-4,0)
68.22	1.3748	18.4	(4,-2,-2,4)
70.07	1.3429	2.4	(0,0,0,8)
70.12	1.3420	13.2	(4,0,-4,2)
77.50	1.2316	2.1	(4,0,-4,4)
77.50	1.2316	1.0	(0,4,-4,4)
79.27	1.2085	2.6	(2,0,-2,8)
89.40	1.0960	5.8	(4,0,-4,6)

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Energy Properties

Formation Energy/atom

0.16126

eV/atom

Energy/atom

-1.67520

eV/atom

Energy above Hull

0.1816

eV/atom

Uncorrected Energy

-1.6796

eV/atom

Volume/atom

23.83

Å³

c/a Ratio

1.6782

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

0.063

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

0.8226

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1916

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.701

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026383

Reference Citation

The crystal structure and related material properties of KMg14Si were obtained from the Materials Project database (MP-ID: mp-1026383, 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_KMg14Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40139261
_cell_length_b   6.40139208
_cell_length_c   10.74298645
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg14Si
_chemical_formula_sum   'K1 Mg14 Si1'
_cell_volume   381.24533668
_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
  Mg  Mg1  1  0.17454418  0.83727159  0.12500000  1.0
  Mg  Mg2  1  0.16200110  0.83100005  0.62500000  1.0
  Mg  Mg3  1  0.66272841  0.32545582  0.12500000  1.0
  Mg  Mg4  1  0.66899995  0.33799890  0.62500000  1.0
  Mg  Mg5  1  0.66272841  0.83727159  0.12500000  1.0
  Mg  Mg6  1  0.66899995  0.83100005  0.62500000  1.0
  Mg  Mg7  1  0.33363415  0.16636585  0.39050872  1.0
  Mg  Mg8  1  0.33363415  0.16636585  0.85949128  1.0
  Mg  Mg9  1  0.33363415  0.66726929  0.39050872  1.0
  Mg  Mg10  1  0.33363415  0.66726929  0.85949128  1.0
  Mg  Mg11  1  0.83273071  0.16636585  0.39050872  1.0
  Mg  Mg12  1  0.83273071  0.16636585  0.85949128  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36757389  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88242611  1.0
  Si  Si15  1  0.16666700  0.33333300  0.62500000  1.0

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