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Al2Si2O9

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1103547 · Space group: P1 (#1)

Basic Information

Formula
Al2Si2O9
MP-ID
mp-1103547
Elements
3
Sites
13
Density
2.3977
g/cm³
Volume
176.00
ų
Cell a
5.2184
Å
Cell b
5.2238
Å
Cell c
7.7021
Å
α Angle
84.06
°
β Angle
105.12
°
γ Angle
119.69
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.91 7.4319 100.0 (0,0,1)
19.57 4.5359 12.4 (0,1,0)
20.13 4.4105 49.7 (1,-1,0)
20.83 4.2653 40.2 (1,0,-1)
21.12 4.2075 23.8 (1,-1,-1)
22.65 3.9255 31.8 (0,1,-1)
23.29 3.8201 12.7 (0,1,1)
23.95 3.7160 59.8 (0,0,2)
25.92 3.4371 16.4 (1,0,1)
27.41 3.2541 5.5 (1,0,-2)
27.90 3.1981 3.5 (1,-1,-2)
31.59 2.8323 7.4 (0,1,2)
34.49 2.6007 4.7 (2,-1,-1)
34.54 2.5966 5.7 (1,-2,0)
34.65 2.5888 5.8 (1,1,0)
34.73 2.5830 3.1 (1,-1,2)
34.82 2.5764 7.0 (1,1,-1)
35.20 2.5498 2.7 (1,0,2)
35.36 2.5382 8.0 (1,-2,-1)
35.64 2.5188 8.4 (2,-1,0)
36.26 2.4773 7.8 (0,0,3)
37.08 2.4245 1.0 (1,0,-3)
37.55 2.3953 15.3 (2,-1,-2)
37.66 2.3886 1.7 (1,-1,-3)
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Energy Properties

Formation Energy/atom
-2.51666
eV/atom
Energy/atom
-7.35308
eV/atom
Energy above Hull
0.3167
eV/atom
Uncorrected Energy
-6.8775
eV/atom
Volume/atom
13.54
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0024
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.022740
μB/ų

Elastic Properties

KVRH
-8.141
GPa
GVRH
0.793
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.550
Pugh Ratio K/G
-10.266
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-13.780
Lame λ
-8.670
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.692
Element Family
Metalloid-Nonmetal
Solute Fraction
0.308
Interstitial Fraction
0.154

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8305
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.9049
J/mol·K
Ω Parameter
4.0213
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.598%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7818
smaller = more stable mixing
VEC
3.846
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.757
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7560
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.447
Family
Interstitial Alloy
Matrix Element
O · 0.692

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-13.7800
Homogeneous Poisson ν
0.5500
Homogeneity
0.5500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103547
Reference Citation

The crystal structure and related material properties of Al2Si2O9 were obtained from the Materials Project database (MP-ID: mp-1103547, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Al2Si2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21836800
_cell_length_b   5.22384038
_cell_length_c   7.70210444
_cell_angle_alpha   84.05681848
_cell_angle_beta   105.12129053
_cell_angle_gamma   119.69108582
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Si2O9
_chemical_formula_sum   'Al2 Si2 O9'
_cell_volume   175.99525892
_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
  Al  Al0  1  0.83112100  0.00152000  0.43749600  1.0
  Al  Al1  1  0.19295200  0.63837800  0.43732000  1.0
  Si  Si2  1  0.37896500  0.66149100  0.06533100  1.0
  Si  Si3  1  0.72109000  0.31882000  0.06455700  1.0
  O  O4  1  0.45650400  0.69992800  0.28687400  1.0
  O  O5  1  0.83838200  0.31847100  0.28641800  1.0
  O  O6  1  0.55199600  0.98503600  0.98384900  1.0
  O  O7  1  0.49078500  0.45164000  0.00894400  1.0
  O  O8  1  0.01559700  0.52100300  0.98242400  1.0
  O  O9  1  0.09052100  0.93333100  0.33983600  1.0
  O  O10  1  0.17556200  0.31617500  0.57918100  1.0
  O  O11  1  0.55907000  0.93332000  0.57838600  1.0
  O  O12  1  0.94390500  0.70708700  0.56203500  1.0
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