KMg6SiO8

High-Entropy Materials HEA

MP-ID: mp-1031251 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

KMg6SiO8

MP-ID

mp-1031251

Elements

Sites

Density

3.2606

g/cm³

Volume

173.67

Å³

Cell a

8.3827

Cell b

4.5516

Cell c

4.5516

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 14)

2θ	d (Å)	I	hkl
19.50	4.5516	2.0	(0,1,0)
21.20	4.1913	1.3	(2,0,0)
28.96	3.0832	2.1	(2,1,0)
35.16	2.5527	20.4	(2,1,1)
37.78	2.3813	2.1	(3,1,0)
39.60	2.2758	100.0	(0,2,0)
42.86	2.1100	2.2	(3,1,1)
43.17	2.0957	34.3	(4,0,0)
57.25	1.6093	29.0	(0,2,2)
60.01	1.5416	44.9	(4,2,0)
68.99	1.3613	8.6	(2,3,1)
73.96	1.2816	5.0	(6,1,1)
74.31	1.2764	21.6	(4,2,2)
85.30	1.1379	7.7	(0,4,0)

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Energy Properties

Formation Energy/atom

-2.48612

eV/atom

Energy/atom

-5.98132

eV/atom

Energy above Hull

0.4598

eV/atom

Uncorrected Energy

-5.6378

eV/atom

Volume/atom

10.85

Å³

c/a Ratio

0.5430

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0113

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.063

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

2.3522

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.868%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0759

smaller = more stable mixing

VEC

3.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrnn aaacgrqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031251

Reference Citation

The crystal structure and related material properties of KMg6SiO8 were obtained from the Materials Project database (MP-ID: mp-1031251, 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

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Raw CIF Data

# generated using pymatgen
data_KMg6SiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38264573
_cell_length_b   4.55164348
_cell_length_c   4.55164348
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6SiO8
_chemical_formula_sum   'K1 Mg6 Si1 O8'
_cell_volume   173.66711393
_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  -0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.24648780  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.75351220  -0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.24648780  0.50000000  -0.00000000  1.0
  Mg  Mg6  1  0.75351220  0.50000000  0.00000000  1.0
  Si  Si7  1  0.50000000  0.00000000  -0.00000000  1.0
  O  O8  1  0.29236742  0.00000000  -0.00000000  1.0
  O  O9  1  0.70763258  0.00000000  0.00000000  1.0
  O  O10  1  0.25221260  0.50000000  0.50000000  1.0
  O  O11  1  0.74778740  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  -0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  -0.00000000  1.0

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