Y2O3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-673247 · Space group: Pn-3m (#224)
Basic Information
Formula
Y2O3
MP-ID
mp-673247
Elements
2
Sites
10
Density
5.0581
g/cm³
Volume
148.26
ų
Cell a
5.2927
Å
Cell b
5.2927
Å
Cell c
5.2927
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pn-3m
Point Group
m-3m
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.77 | 3.7425 | 2.5 | (1,1,0) |
| 29.23 | 3.0558 | 100.0 | (1,1,1) |
| 33.87 | 2.6464 | 26.1 | (2,0,0) |
| 48.66 | 1.8713 | 54.7 | (2,2,0) |
| 57.77 | 1.5958 | 41.4 | (3,1,1) |
| 60.61 | 1.5279 | 7.2 | (2,2,2) |
| 71.27 | 1.3232 | 7.9 | (4,0,0) |
| 78.83 | 1.2142 | 16.2 | (3,3,1) |
| 81.29 | 1.1835 | 9.7 | (4,2,0) |
Energy Properties
Formation Energy/atom
-3.46100
eV/atom
Energy/atom
-9.03341
eV/atom
Energy above Hull
0.4929
eV/atom
Uncorrected Energy
-8.6212
eV/atom
Volume/atom
14.83
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
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
135.747
GPa
GVRH
57.501
GPa
Young's Modulus E
151.160
GPa
Poisson Ratio ν
0.314
Pugh Ratio K/G
2.361
Vickers Hardness Est.
4.834
GPa
Ductility
Brittle
Anisotropy
0.002
Lame λ
97.413
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.467
Family
Binary Alloy
Matrix Element
O · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0020
Homogeneous Poisson ν
0.3140
Debye Temperature
495.0
K
Sound Velocity
3,773.0
m/s
Homogeneity
0.3140
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-673247
Reference Citation
The crystal structure and related material properties of Y2O3 were obtained from the Materials Project database (MP-ID: mp-673247, 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
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Raw CIF Data
# generated using pymatgen
data_Y2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29271500
_cell_length_b 5.29271500
_cell_length_c 5.29271500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2O3
_chemical_formula_sum 'Y4 O6'
_cell_volume 148.26393650
_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 0.75000000 1.0
Y Y1 1 0.75000000 0.25000000 0.25000000 1.0
Y Y2 1 0.25000000 0.75000000 0.25000000 1.0
Y Y3 1 0.75000000 0.75000000 0.75000000 1.0
O O4 1 0.50000000 0.00000000 0.50000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.00000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.00000000 0.50000000 1.0
