material

Y2O3

ID:

mp-754759

DOI:

10.17188/1289543


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
Non-magnetic
Formation Energy / Atom
-3.938 eV

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

Energy Above Hull / Atom
0.051 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
5.01 g/cm3

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

Decomposes To
Y2O3
Band Gap
4.447 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 88.3
C (mp-48) <0 0 1> <0 0 1> 0.003 206.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.003 88.3
C (mp-66) <1 1 1> <0 0 1> 0.007 88.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.014 206.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.027 206.0
C (mp-66) <1 0 0> <1 1 0> 0.028 154.1
BN (mp-984) <1 0 1> <0 0 1> 0.029 323.7
Si (mp-149) <1 1 1> <0 0 1> 0.032 206.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.035 206.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.041 206.0
AlN (mp-661) <1 0 0> <1 1 1> 0.047 156.9
AlN (mp-661) <0 0 1> <0 0 1> 0.052 264.8
BN (mp-984) <1 0 0> <1 1 0> 0.067 154.1
BN (mp-984) <0 0 1> <0 0 1> 0.073 88.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.077 264.8
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.093 187.4
GaN (mp-804) <0 0 1> <0 0 1> 0.096 117.7
Te2W (mp-22693) <0 1 0> <1 0 0> 0.101 266.9
Ag (mp-124) <1 1 0> <1 0 0> 0.102 266.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.108 88.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.122 206.0
Ge (mp-32) <1 1 0> <0 0 1> 0.127 235.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.128 117.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.132 117.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.137 88.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.149 323.7
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.152 156.9
Cu (mp-30) <1 1 0> <0 0 1> 0.159 147.1
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.159 89.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.160 235.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.160 154.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.163 235.4
Ge (mp-32) <1 0 0> <0 0 1> 0.164 235.4
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.172 281.1
AlN (mp-661) <1 1 0> <0 0 1> 0.184 323.7
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.187 235.4
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.192 156.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.196 235.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.197 154.1
Au (mp-81) <1 1 0> <1 0 0> 0.197 266.9
Cu (mp-30) <1 0 0> <1 1 1> 0.199 156.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.211 264.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.224 89.0
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.269 117.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.274 235.4
GaSe (mp-1943) <1 0 0> <1 0 0> 0.278 266.9
CdS (mp-672) <1 1 0> <0 0 1> 0.281 353.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.298 264.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.298 29.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
252 124 88 9 0 0
124 252 88 -9 0 0
88 88 173 0 0 0
9 -9 0 63 0 0
0 0 0 0 63 9
0 0 0 0 9 64
Compliance Tensor Sij (10-12Pa-1)
5.7 -2.3 -1.8 -1.2 0 0
-2.3 5.7 -1.8 1.2 0 0
-1.8 -1.8 7.6 0 0 0
-1.2 1.2 0 16.2 0 0
0 0 0 0 16.2 -2.4
0 0 0 0 -2.4 16
Shear Modulus GV
63 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnSnS3 (mp-1093994) 0.1745 0.169 3
LiMgH3 (mp-23736) 0.2345 0.011 3
ZrCoO3 (mp-761293) 0.1875 0.092 3
NiSnO3 (mp-770398) 0.2210 0.011 3
Zr2N2O (mp-776239) 0.2240 0.099 3
Li3Nb4NiO12 (mp-772009) 0.4172 0.090 4
Li3Nb4FeO12 (mp-771984) 0.4253 0.041 4
Mg2VWO6 (mvc-5881) 0.4005 0.031 4
Mg2TiWO6 (mvc-5939) 0.4264 0.062 4
InNi2SbO6 (mp-1078367) 0.3473 0.000 4
Ac2S3 (mp-977351) 0.1268 0.038 2
In2S3 (mp-22375) 0.1738 0.030 2
Sc2O3 (mp-755313) 0.1419 0.039 2
Yb3N2 (mp-864675) 0.1576 0.000 2
In2O3 (mp-22323) 0.0645 0.029 2
Li4Fe2TeWO12 (mp-768021) 0.6284 0.075 5
Li4Cr2TeWO12 (mp-775566) 0.7436 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.7060 0.059 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Yb:Y2O3 submicrometric particles were synthesized through co-precipitation of Yb and Y nitrate in water. Microwave heating and controlled release of ammonia through urea decomposition at reaction temp [...]
REO samples, such as Sc2O3, Y2O3, Yb2O3, CeO2, and Lu2O3, were purchased from Kanto Kagaku Co. Ltd., Japan. The commercial REO samples were prepared by decomposing the corresponding chlorides at tempe [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Y2O3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Y_sv O
Final Energy/Atom
-9.0626 eV
Corrected Energy
-94.8395 eV
-94.8395 eV = -90.6258 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)