K4Al3(SiO4)3
High-Entropy Materials HEAMP-ID: mp-1019788 · Space group: P-43n (#218)
Basic Information
Formula
K4Al3(SiO4)3
MP-ID
mp-1019788
Elements
4
Sites
44
Density
2.0799
g/cm³
Volume
820.07
ų
Cell a
9.3602
Å
Cell b
9.3602
Å
Cell c
9.3602
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-43n
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.38 | 6.6187 | 81.5 | (1,1,0) |
| 18.96 | 4.6801 | 1.5 | (2,0,0) |
| 21.23 | 4.1860 | 1.1 | (2,1,0) |
| 23.28 | 3.8213 | 100.0 | (2,1,1) |
| 30.19 | 2.9600 | 46.5 | (3,1,0) |
| 33.15 | 2.7021 | 27.6 | (2,2,2) |
| 35.90 | 2.5016 | 10.5 | (3,2,1) |
| 38.47 | 2.3400 | 3.0 | (4,0,0) |
| 40.91 | 2.2062 | 67.6 | (4,1,1) |
| 47.59 | 1.9106 | 7.7 | (4,2,2) |
| 49.66 | 1.8357 | 12.4 | (5,1,0) |
| 55.54 | 1.6547 | 3.8 | (4,4,0) |
| 57.40 | 1.6053 | 12.8 | (5,3,0) |
| 59.23 | 1.5600 | 19.9 | (4,4,2) |
| 61.02 | 1.5184 | 12.2 | (6,1,1) |
| 62.79 | 1.4800 | 4.4 | (6,2,0) |
| 64.52 | 1.4443 | 5.0 | (5,4,1) |
| 66.23 | 1.4111 | 4.8 | (6,2,2) |
| 67.92 | 1.3801 | 1.1 | (6,3,1) |
| 69.59 | 1.3510 | 6.9 | (4,4,4) |
| 71.24 | 1.3237 | 4.5 | (5,5,0) |
| 74.49 | 1.2738 | 22.9 | (7,2,1) |
| 76.10 | 1.2508 | 2.4 | (6,4,2) |
| 77.69 | 1.2291 | 1.4 | (7,3,0) |
Energy Properties
Formation Energy/atom
-3.02941
eV/atom
Energy/atom
-7.18458
eV/atom
Energy above Hull
0.0124
eV/atom
Uncorrected Energy
-6.8099
eV/atom
Volume/atom
18.64
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.8434
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.136
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1840
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8435
J/mol·K
Ω Parameter
7.4180
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.345%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0734
smaller = more stable mixing
VEC
3.318
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.595
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8540
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019788
Reference Citation
The crystal structure and related material properties of K4Al3(SiO4)3 were obtained from the Materials Project database (MP-ID: mp-1019788, 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_K4Al3(SiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36018000
_cell_length_b 9.36018000
_cell_length_c 9.36018000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4Al3(SiO4)3
_chemical_formula_sum 'K8 Al6 Si6 O24'
_cell_volume 820.07316609
_cell_formula_units_Z 2
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 0.31713000 0.68287000 0.31713000 1.0
K K1 1 0.68287000 0.31713000 0.31713000 1.0
K K2 1 0.31713000 0.31713000 0.68287000 1.0
K K3 1 0.68287000 0.68287000 0.68287000 1.0
K K4 1 0.81713000 0.81713000 0.18287000 1.0
K K5 1 0.18287000 0.81713000 0.81713000 1.0
K K6 1 0.81713000 0.18287000 0.81713000 1.0
K K7 1 0.18287000 0.18287000 0.18287000 1.0
Al Al8 1 0.50000000 0.00000000 0.25000000 1.0
Al Al9 1 0.00000000 0.75000000 0.50000000 1.0
Al Al10 1 0.25000000 0.50000000 0.00000000 1.0
Al Al11 1 0.00000000 0.25000000 0.50000000 1.0
Al Al12 1 0.75000000 0.50000000 0.00000000 1.0
Al Al13 1 0.50000000 0.00000000 0.75000000 1.0
Si Si14 1 0.00000000 0.50000000 0.25000000 1.0
Si Si15 1 0.50000000 0.75000000 0.00000000 1.0
Si Si16 1 0.25000000 0.00000000 0.50000000 1.0
Si Si17 1 0.50000000 0.25000000 0.00000000 1.0
Si Si18 1 0.75000000 0.00000000 0.50000000 1.0
Si Si19 1 0.00000000 0.50000000 0.75000000 1.0
O O20 1 0.34679800 0.97574200 0.35605900 1.0
O O21 1 0.02425800 0.64394100 0.34679800 1.0
O O22 1 0.35605900 0.65320200 0.02425800 1.0
O O23 1 0.65320200 0.02425800 0.35605900 1.0
O O24 1 0.97574200 0.35605900 0.34679800 1.0
O O25 1 0.64394100 0.34679800 0.02425800 1.0
O O26 1 0.34679800 0.02425800 0.64394100 1.0
O O27 1 0.02425800 0.35605900 0.65320200 1.0
O O28 1 0.35605900 0.34679800 0.97574200 1.0
O O29 1 0.65320200 0.97574200 0.64394100 1.0
O O30 1 0.97574200 0.64394100 0.65320200 1.0
O O31 1 0.64394100 0.65320200 0.97574200 1.0
O O32 1 0.84679800 0.85605900 0.47574200 1.0
O O33 1 0.52425800 0.84679800 0.14394100 1.0
O O34 1 0.85605900 0.52425800 0.15320200 1.0
O O35 1 0.15320200 0.85605900 0.52425800 1.0
O O36 1 0.47574200 0.84679800 0.85605900 1.0
O O37 1 0.14394100 0.52425800 0.84679800 1.0
O O38 1 0.84679800 0.14394100 0.52425800 1.0
O O39 1 0.52425800 0.15320200 0.85605900 1.0
O O40 1 0.85605900 0.47574200 0.84679800 1.0
O O41 1 0.15320200 0.14394100 0.47574200 1.0
O O42 1 0.47574200 0.15320200 0.14394100 1.0
O O43 1 0.14394100 0.47574200 0.15320200 1.0
