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Al2O3

Elasticity Data ELA

MP-ID: mp-1143 · Space group: R-3c (#167)

Basic Information

Formula
Al2O3
MP-ID
mp-1143
Elements
2
Sites
10
Density
3.8735
g/cm³
Volume
87.42
ų
Cell a
5.1780
Å
Cell b
5.1780
Å
Cell c
5.1780
Å
α Angle
55.29
°
β Angle
55.29
°
γ Angle
55.29
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
25.35 3.5136 64.2 (1,1,0)
25.35 3.5136 32.1 (0,1,1)
34.83 2.5755 50.0 (1,1,2)
34.83 2.5755 100.0 (2,1,1)
37.43 2.4025 23.0 (0,1,-1)
37.43 2.4025 23.0 (1,0,-1)
37.43 2.4025 23.0 (1,-1,0)
42.96 2.1056 26.6 (1,0,2)
42.96 2.1056 53.1 (1,2,0)
42.96 2.1056 26.6 (2,1,0)
42.96 2.1056 53.1 (2,0,1)
52.06 1.7568 53.0 (2,2,0)
52.06 1.7568 26.5 (0,2,2)
56.95 1.6169 27.0 (2,1,3)
56.95 1.6169 81.0 (3,2,1)
56.95 1.6169 27.0 (3,1,2)
56.95 1.6169 27.0 (1,3,2)
59.16 1.5616 1.4 (2,-1,0)
60.54 1.5295 1.8 (1,2,-1)
60.71 1.5254 4.1 (3,2,3)
60.71 1.5254 8.1 (3,3,2)
65.86 1.4181 10.9 (1,0,3)
65.86 1.4181 10.9 (0,1,3)
65.86 1.4181 10.9 (1,3,0)
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Energy Properties

Formation Energy/atom
-3.42655
eV/atom
Energy/atom
-7.89356
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.6262
eV/atom
Volume/atom
8.74
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
5.874
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
231.003
GPa
GVRH
128.563
GPa
Young's Modulus E
325.335
GPa
Poisson Ratio ν
0.265
Pugh Ratio K/G
1.797
Vickers Hardness Est.
14.262
GPa
Ductility
Brittle
Anisotropy
0.610
Lame λ
145.294
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6100
Homogeneous Poisson ν
0.2650
Debye Temperature
1,144.5
K
Sound Velocity
6,407.5
m/s
Homogeneity
0.2650

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1143
Reference Citation

The crystal structure and related material properties of Al2O3 were obtained from the Materials Project database (MP-ID: mp-1143, 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_Al2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17795476
_cell_length_b   5.17795423
_cell_length_c   5.17795603
_cell_angle_alpha   55.28962764
_cell_angle_beta   55.28960940
_cell_angle_gamma   55.28959493
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2O3
_chemical_formula_sum   'Al4 O6'
_cell_volume   87.42001940
_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
  Al  Al0  1  0.64790400  0.64790300  0.64790300  1.0
  Al  Al1  1  0.85209700  0.85209700  0.85209700  1.0
  Al  Al2  1  0.14790400  0.14790300  0.14790300  1.0
  Al  Al3  1  0.35209700  0.35209600  0.35209600  1.0
  O  O4  1  0.44385500  0.05614500  0.75000100  1.0
  O  O5  1  0.94385500  0.25000100  0.55614500  1.0
  O  O6  1  0.05614400  0.75000000  0.44385500  1.0
  O  O7  1  0.75000100  0.44385600  0.05614400  1.0
  O  O8  1  0.25000000  0.55614400  0.94385500  1.0
  O  O9  1  0.55614400  0.94385600  0.24999900  1.0
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