material

Y2O3

ID:

mp-2652

DOI:

10.17188/1201184


Tags: Yttria Yttrium oxide - C Diyttrium trioxide - C-type Yttrium oxide Diyttrium trioxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-3.986 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.89 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
4.053 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Ia3 [206]
Hall
-I 2b 2c 3
Point Group
m3
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 162.0
InAs (mp-20305) <1 1 1> <1 1 1> 0.000 198.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.002 162.0
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.002 198.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.005 198.4
Al (mp-134) <1 1 1> <1 1 1> 0.009 198.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.009 198.4
C (mp-66) <1 0 0> <1 0 0> 0.010 114.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.010 229.1
C (mp-66) <1 1 0> <1 1 0> 0.011 162.0
C (mp-66) <1 1 1> <1 1 1> 0.011 198.4
CdS (mp-672) <0 0 1> <1 1 1> 0.012 198.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.015 162.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.017 114.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.018 162.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.041 198.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.043 114.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.044 162.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.045 198.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.046 229.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.087 162.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.088 198.4
AlN (mp-661) <1 1 0> <1 1 0> 0.120 162.0
Au (mp-81) <1 0 0> <1 0 0> 0.123 229.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.123 162.0
GaSb (mp-1156) <1 1 1> <1 1 1> 0.124 198.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.177 162.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.178 162.0
PbSe (mp-2201) <1 1 1> <1 1 1> 0.179 198.4
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.190 162.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.200 114.6
AlN (mp-661) <1 1 1> <1 0 0> 0.251 114.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.327 229.1
Te2W (mp-22693) <0 1 0> <1 1 0> 0.409 162.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.422 114.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.422 114.6
TiO2 (mp-390) <1 0 1> <1 1 0> 0.473 162.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.610 229.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
207 103 103 0 0 0
103 207 103 0 0 0
103 103 207 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
7.3 -2.4 -2.4 0 0 0
-2.4 7.3 -2.4 0 0 0
-2.4 -2.4 7.3 0 0 0
0 0 0 14.5 0 0
0 0 0 0 14.5 0
0 0 0 0 0 14.5
Shear Modulus GV
62 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: O Y_sv
Final Energy/Atom
-9.1132 eV
Corrected Energy
-381.3848 eV
-381.3848 eV = -364.5298 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23811
  • 16394
  • 77081
  • 153500
  • 86813
  • 86814
  • 86815
  • 80033
  • 155173
  • 66730
  • 41267
  • 181825
  • 66242
  • 66243
  • 81861
  • 86817
  • 26190
  • 41936
  • 151761
  • 151760
  • 647653
  • 85355
  • 181871
  • 33648
  • 82420
  • 78581
  • 160890
  • 27772

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)