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Al2O3

Elasticity Data ELA

MP-ID: mp-776490 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula
Al2O3
MP-ID
mp-776490
Elements
2
Sites
40
Density
4.0402
g/cm³
Volume
335.25
ų
Cell a
4.7777
Å
Cell b
5.0344
Å
Cell c
13.9382
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbca
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
25.56 3.4846 17.5 (0,0,4)
26.50 3.3631 30.6 (1,1,1)
32.22 2.7779 1.0 (1,1,3)
35.67 2.5172 27.8 (0,2,0)
36.27 2.4771 9.6 (0,2,1)
36.57 2.4572 100.0 (1,1,4)
37.65 2.3888 17.6 (2,0,0)
40.77 2.2132 1.6 (0,2,3)
42.38 2.1328 19.5 (2,1,1)
42.62 2.1213 12.5 (1,2,2)
43.31 2.0892 35.3 (1,0,6)
43.92 2.0616 16.5 (2,1,2)
45.15 2.0082 17.0 (1,2,3)
46.39 1.9573 1.2 (2,1,3)
48.51 1.8765 1.8 (1,2,4)
52.52 1.7423 19.7 (0,0,8)
52.60 1.7400 1.1 (1,2,5)
52.84 1.7328 36.6 (2,2,0)
53.04 1.7265 12.3 (1,1,7)
53.27 1.7195 3.3 (2,2,1)
54.57 1.6816 1.3 (2,2,2)
56.70 1.6235 16.5 (2,2,3)
57.31 1.6076 1.2 (1,2,6)
58.69 1.5732 21.0 (1,3,1)
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Energy Properties

Formation Energy/atom
-3.38020
eV/atom
Energy/atom
-7.84721
eV/atom
Energy above Hull
0.0464
eV/atom
Uncorrected Energy
-9.5798
eV/atom
Volume/atom
8.38
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
5.442
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
228.207
GPa
GVRH
145.301
GPa
Young's Modulus E
359.586
GPa
Poisson Ratio ν
0.237
Pugh Ratio K/G
1.571
Vickers Hardness Est.
18.705
GPa
Ductility
Ductile
Anisotropy
0.152
Lame λ
131.340
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
0.1520
Homogeneous Poisson ν
0.2370
Debye Temperature
1,204.3
K
Sound Velocity
6,648.1
m/s
Homogeneity
0.2370

Related Tasks

Related computation task IDs (2)
aaabtelk aaaeijqa

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-776490
Reference Citation

The crystal structure and related material properties of Al2O3 were obtained from the Materials Project database (MP-ID: mp-776490, 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   4.77764890
_cell_length_b   5.03439861
_cell_length_c   13.93822398
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2O3
_chemical_formula_sum   'Al16 O24'
_cell_volume   335.25037252
_cell_formula_units_Z   8
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  -0.00000188  0.18438086  0.07302471  1.0
  Al  Al1  1  0.99779311  0.74731787  0.17846584  1.0
  Al  Al2  1  -0.00000188  0.31561914  0.57302471  1.0
  Al  Al3  1  0.99779311  0.75268213  0.67846584  1.0
  Al  Al4  1  0.50220689  0.24731787  0.17846584  1.0
  Al  Al5  1  0.50220689  0.25268213  0.67846584  1.0
  Al  Al6  1  0.50000188  0.68438086  0.07302471  1.0
  Al  Al7  1  0.50000188  0.81561914  0.57302471  1.0
  Al  Al8  1  0.49999812  0.18438086  0.42697529  1.0
  Al  Al9  1  0.49999812  0.31561914  0.92697529  1.0
  Al  Al10  1  0.49779311  0.74731787  0.32153416  1.0
  Al  Al11  1  0.49779311  0.75268213  0.82153416  1.0
  Al  Al12  1  0.00000188  0.68438086  0.42697529  1.0
  Al  Al13  1  0.00220689  0.24731787  0.32153416  1.0
  Al  Al14  1  0.00220689  0.25268213  0.82153416  1.0
  Al  Al15  1  0.00000188  0.81561914  0.92697529  1.0
  O  O16  1  0.14288789  0.11765729  0.20330976  1.0
  O  O17  1  0.14288789  0.38234271  0.70330976  1.0
  O  O18  1  0.15331531  0.83576144  0.04984776  1.0
  O  O19  1  0.15331531  0.66423856  0.54984776  1.0
  O  O20  1  0.19764773  0.96299432  0.37665726  1.0
  O  O21  1  0.19764773  0.53700568  0.87665726  1.0
  O  O22  1  0.30235227  0.46299432  0.37665726  1.0
  O  O23  1  0.30235227  0.03700568  0.87665726  1.0
  O  O24  1  0.34668469  0.16423856  0.54984776  1.0
  O  O25  1  0.34668469  0.33576144  0.04984776  1.0
  O  O26  1  0.35711211  0.61765729  0.20330976  1.0
  O  O27  1  0.35711211  0.88234271  0.70330976  1.0
  O  O28  1  0.64288789  0.11765729  0.29669024  1.0
  O  O29  1  0.64288789  0.38234271  0.79669024  1.0
  O  O30  1  0.65331531  0.83576144  0.45015224  1.0
  O  O31  1  0.65331531  0.66423856  0.95015224  1.0
  O  O32  1  0.69764773  0.53700568  0.62334274  1.0
  O  O33  1  0.69764773  0.96299432  0.12334274  1.0
  O  O34  1  0.80235227  0.46299432  0.12334274  1.0
  O  O35  1  0.80235227  0.03700568  0.62334274  1.0
  O  O36  1  0.84668469  0.33576144  0.45015224  1.0
  O  O37  1  0.84668469  0.16423856  0.95015224  1.0
  O  O38  1  0.85711211  0.88234271  0.79669024  1.0
  O  O39  1  0.85711211  0.61765729  0.29669024  1.0
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