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YAlO3

Elasticity Data ELA

MP-ID: mp-756214 · Space group: R-3c (#167)

Basic Information

Formula
YAlO3
MP-ID
mp-756214
Elements
3
Sites
10
Density
5.2300
g/cm³
Volume
104.07
ų
Cell a
5.2465
Å
Cell b
5.2465
Å
Cell c
5.2465
Å
α Angle
60.85
°
β Angle
60.85
°
γ Angle
60.85
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
23.84 3.7330 85.7 (1,1,0)
33.74 2.6568 90.4 (1,0,-1)
33.74 2.6568 45.2 (1,-1,0)
34.19 2.6228 50.0 (1,1,2)
34.19 2.6228 100.0 (2,1,1)
40.01 2.2537 4.4 (1,0,2)
40.01 2.2537 8.9 (2,1,0)
41.73 2.1646 25.0 (0,0,2)
41.73 2.1646 50.1 (2,0,0)
42.48 2.1280 30.3 (2,2,2)
48.79 1.8665 73.4 (2,0,2)
48.79 1.8665 36.7 (2,2,0)
53.15 1.7234 1.9 (2,0,-1)
54.70 1.6781 7.5 (1,-1,2)
54.70 1.6781 14.9 (2,1,-1)
55.31 1.6609 4.9 (2,1,3)
55.31 1.6609 9.7 (3,2,1)
60.34 1.5339 13.6 (1,1,-2)
60.34 1.5339 27.2 (2,-1,-1)
60.63 1.5273 20.7 (1,0,3)
60.63 1.5273 41.4 (3,1,0)
61.49 1.5079 18.3 (3,2,3)
61.49 1.5079 9.2 (3,3,2)
70.95 1.3284 17.0 (2,0,-2)
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Energy Properties

Formation Energy/atom
-3.68527
eV/atom
Energy/atom
-8.70498
eV/atom
Energy above Hull
0.0458
eV/atom
Uncorrected Energy
-8.2928
eV/atom
Volume/atom
10.41
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.978
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
188.656
GPa
GVRH
86.342
GPa
Young's Modulus E
224.740
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.185
Vickers Hardness Est.
7.878
GPa
Ductility
Brittle
Anisotropy
1.681
Lame λ
131.095
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
1.6810
Homogeneous Poisson ν
0.3010
Debye Temperature
694.6
K
Sound Velocity
4,539.3
m/s
Homogeneity
0.3010

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-756214
Reference Citation

The crystal structure and related material properties of YAlO3 were obtained from the Materials Project database (MP-ID: mp-756214, 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_YAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24649471
_cell_length_b   5.24649471
_cell_length_c   5.24649545
_cell_angle_alpha   60.84808332
_cell_angle_beta   60.84808332
_cell_angle_gamma   60.84808278
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlO3
_chemical_formula_sum   'Y2 Al2 O6'
_cell_volume   104.06847158
_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
  Y  Y0  1  0.25000000  0.25000000  0.25000000  1.0
  Y  Y1  1  0.75000000  0.75000000  0.75000000  1.0
  Al  Al2  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.75000000  0.17531400  0.32468600  1.0
  O  O5  1  0.17531400  0.32468600  0.75000000  1.0
  O  O6  1  0.67531400  0.25000000  0.82468600  1.0
  O  O7  1  0.32468600  0.75000000  0.17531400  1.0
  O  O8  1  0.82468600  0.67531400  0.25000000  1.0
  O  O9  1  0.25000000  0.82468600  0.67531400  1.0
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