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Y2O3

Elasticity Data ELA

MP-ID: mp-775907 · Space group: P2_1/m (#11)

Basic Information

Formula
Y2O3
MP-ID
mp-775907
Elements
2
Sites
30
Density
5.3634
g/cm³
Volume
419.47
ų
Cell a
14.3211
Å
Cell b
3.4708
Å
Cell c
8.5385
Å
α Angle
90.00
°
β Angle
98.75
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
12.51 7.0771 2.5 (2,0,0)
13.01 6.8071 4.9 (1,0,1)
15.06 5.8813 1.8 (2,0,-1)
17.54 5.0570 1.2 (2,0,1)
18.81 4.7181 4.4 (3,0,0)
20.12 4.4143 12.6 (3,0,-1)
22.84 3.8943 19.9 (2,0,-2)
22.89 3.8850 23.1 (1,0,2)
25.17 3.5386 1.7 (4,0,0)
25.78 3.4563 4.4 (4,0,-1)
26.10 3.4140 3.2 (3,0,-2)
27.79 3.2099 21.1 (0,1,1)
28.15 3.1703 21.3 (1,1,-1)
28.65 3.1162 2.7 (2,1,0)
28.80 3.0994 100.0 (4,0,1)
28.87 3.0921 46.0 (1,1,1)
29.89 2.9891 30.2 (2,1,-1)
30.40 2.9407 82.7 (4,0,-2)
30.50 2.9313 13.6 (3,0,2)
31.26 2.8616 6.3 (2,1,1)
31.61 2.8309 6.6 (5,0,0)
31.77 2.8162 7.3 (5,0,-1)
31.81 2.8130 59.3 (0,0,3)
32.01 2.7958 72.7 (3,1,0)
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Energy Properties

Formation Energy/atom
-3.91203
eV/atom
Energy/atom
-9.48445
eV/atom
Energy above Hull
0.0418
eV/atom
Uncorrected Energy
-15.5701
eV/atom
Volume/atom
13.98
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.573
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
128.193
GPa
GVRH
63.430
GPa
Young's Modulus E
163.348
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.021
Vickers Hardness Est.
6.951
GPa
Ductility
Brittle
Anisotropy
0.722
Lame λ
85.906
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
0.7220
Homogeneous Poisson ν
0.2880
Debye Temperature
513.1
K
Sound Velocity
3,835.3
m/s
Homogeneity
0.2880

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-775907
Reference Citation

The crystal structure and related material properties of Y2O3 were obtained from the Materials Project database (MP-ID: mp-775907, 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_Y2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.32113535
_cell_length_b   3.47081529
_cell_length_c   8.53851731
_cell_angle_alpha   90.00000000
_cell_angle_beta   98.75476689
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2O3
_chemical_formula_sum   'Y12 O18'
_cell_volume   419.47074361
_cell_formula_units_Z   6
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  0.00805307  0.25000000  0.18320687  1.0
  Y  Y1  1  0.11605394  0.25000000  0.54429683  1.0
  Y  Y2  1  0.21920535  0.75000000  0.17875134  1.0
  Y  Y3  1  0.28471563  0.75000000  0.81833449  1.0
  Y  Y4  1  0.39245776  0.25000000  0.49445825  1.0
  Y  Y5  1  0.43658312  0.25000000  0.13189010  1.0
  Y  Y6  1  0.56341688  0.75000000  0.86810990  1.0
  Y  Y7  1  0.60754224  0.75000000  0.50554175  1.0
  Y  Y8  1  0.71528437  0.25000000  0.18166551  1.0
  Y  Y9  1  0.78079465  0.25000000  0.82124866  1.0
  Y  Y10  1  0.88394606  0.75000000  0.45570317  1.0
  Y  Y11  1  0.99194693  0.75000000  0.81679313  1.0
  O  O12  1  0.03143836  0.75000000  0.37961701  1.0
  O  O13  1  0.13077990  0.75000000  0.71738609  1.0
  O  O14  1  0.07099444  0.75000000  0.06243274  1.0
  O  O15  1  0.18506675  0.25000000  0.31869678  1.0
  O  O16  1  0.28326099  0.25000000  0.65359035  1.0
  O  O17  1  0.27146017  0.25000000  0.01317571  1.0
  O  O18  1  0.42653278  0.75000000  0.96763174  1.0
  O  O19  1  0.37120353  0.75000000  0.29786118  1.0
  O  O20  1  0.46417253  0.75000000  0.62657476  1.0
  O  O21  1  0.53582747  0.25000000  0.37342524  1.0
  O  O22  1  0.62879647  0.25000000  0.70213882  1.0
  O  O23  1  0.57346722  0.25000000  0.03236826  1.0
  O  O24  1  0.72853983  0.75000000  0.98682429  1.0
  O  O25  1  0.71673901  0.75000000  0.34640965  1.0
  O  O26  1  0.81493325  0.75000000  0.68130322  1.0
  O  O27  1  0.92900556  0.25000000  0.93756726  1.0
  O  O28  1  0.86922010  0.25000000  0.28261391  1.0
  O  O29  1  0.96856164  0.25000000  0.62038299  1.0
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