KMg6Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021389 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KMg6Si

MP-ID

mp-1021389

Elements

Sites

Density

1.6527

g/cm³

Volume

214.03

Å³

Cell a

7.7092

Cell b

7.7092

Cell c

4.8973

α Angle

90.00

β Angle

90.00

γ Angle

132.66

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
12.54	7.0608	10.3	(1,-1,0)
15.63	5.6689	8.6	(1,0,0)
18.11	4.8973	2.0	(0,0,1)
22.09	4.0241	2.1	(1,-1,1)
23.75	3.7468	13.9	(2,-1,0)
24.01	3.7059	7.6	(1,0,1)
25.23	3.5304	8.4	(2,-2,0)
30.03	2.9758	33.0	(2,-1,1)
31.23	2.8638	56.8	(2,-2,1)
31.56	2.8345	25.9	(2,0,0)
34.92	2.5695	19.3	(3,-2,0)
36.63	2.4532	100.0	(2,0,1)
36.70	2.4486	40.2	(0,0,2)
38.24	2.3536	5.0	(3,-3,0)
38.93	2.3135	1.1	(1,-1,2)
39.61	2.2753	2.6	(3,-2,1)
40.11	2.2479	1.3	(1,0,2)
42.62	2.1213	2.9	(3,-3,1)
43.03	2.1019	7.1	(3,-1,1)
44.19	2.0497	4.5	(2,-1,2)
45.06	2.0120	3.4	(2,-2,2)
48.15	1.8897	1.0	(3,0,0)
48.30	1.8843	1.6	(2,1,1)
48.60	1.8734	10.0	(4,-2,0)

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Energy Properties

Formation Energy/atom

0.21136

eV/atom

Energy/atom

-1.83108

eV/atom

Energy above Hull

0.2521

eV/atom

Uncorrected Energy

-1.8400

eV/atom

Volume/atom

26.75

Å³

c/a Ratio

0.6353

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0544

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000250

μB/Å³

Elastic Properties

Elastic data not available

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

0.125

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

0.7708

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.044%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2709

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.621

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadbura

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021389

Reference Citation

The crystal structure and related material properties of KMg6Si were obtained from the Materials Project database (MP-ID: mp-1021389, 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_KMg6Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.70922651
_cell_length_b   7.70922651
_cell_length_c   4.89725700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.66363411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6Si
_chemical_formula_sum   'K1 Mg6 Si1'
_cell_volume   214.02552930
_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  0.79994600  0.20005400  0.50000000  1.0
  Mg  Mg1  1  0.30790300  0.17366800  0.50000000  1.0
  Mg  Mg2  1  0.82633200  0.69209700  0.50000000  1.0
  Mg  Mg3  1  0.18355100  0.33115900  0.00000000  1.0
  Mg  Mg4  1  0.66884100  0.81644900  0.00000000  1.0
  Mg  Mg5  1  0.63022300  0.36977700  0.00000000  1.0
  Mg  Mg6  1  0.17442300  0.82557700  0.00000000  1.0
  Si  Si7  1  0.40879000  0.59121000  0.50000000  1.0

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