material

Y2O3

ID:

mp-775906

DOI:

10.17188/1303778


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
-3.923 eV

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

Energy Above Hull / Atom
0.063 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
5.10 g/cm3

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

Decomposes To
Y2O3
Band Gap
4.392 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
Pbca [61]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.004 69.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.044 139.6
Cu (mp-30) <1 1 0> <1 0 0> 0.056 201.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.073 174.5
Te2W (mp-22693) <0 1 1> <0 1 0> 0.078 294.2
PbS (mp-21276) <1 1 0> <1 0 0> 0.081 100.9
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.108 174.5
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.115 139.6
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.118 294.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.131 139.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.132 174.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.134 174.5
PbS (mp-21276) <1 0 0> <1 0 1> 0.136 106.8
Ag (mp-124) <1 1 0> <0 1 0> 0.136 98.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.137 174.5
Au (mp-81) <1 1 0> <0 1 0> 0.156 98.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.161 174.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.174 279.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.179 100.9
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.182 314.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.194 279.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.197 139.6
C (mp-48) <0 0 1> <0 1 0> 0.200 294.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.201 279.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.203 349.0
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.234 98.1
GaSe (mp-1943) <1 0 1> <0 1 1> 0.251 208.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.257 314.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.258 314.1
Au (mp-81) <1 0 0> <0 0 1> 0.265 34.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.283 279.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.284 139.6
Ag (mp-124) <1 0 0> <0 0 1> 0.288 34.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.295 139.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.303 209.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.305 139.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.309 314.1
C (mp-66) <1 1 0> <0 1 0> 0.310 196.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.310 209.4
AlN (mp-661) <1 1 1> <0 1 0> 0.326 196.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.331 174.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.339 314.1
Ge (mp-32) <1 1 0> <0 0 1> 0.344 139.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.349 314.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.350 314.1
Mg (mp-153) <1 1 0> <0 0 1> 0.351 314.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.355 209.4
Al (mp-134) <1 1 0> <0 0 1> 0.361 69.8
AlN (mp-661) <0 0 1> <0 0 1> 0.373 209.4
Cu (mp-30) <1 0 0> <0 1 0> 0.377 196.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
211 92 89 0 0 0
92 215 110 0 0 0
89 110 250 0 0 0
0 0 0 76 0 0
0 0 0 0 55 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.9 -1.3 0 0 0
-1.9 6.6 -2.2 0 0 0
-1.3 -2.2 5.5 0 0 0
0 0 0 13.1 0 0
0 0 0 0 18.2 0
0 0 0 0 0 15.1
Shear Modulus GV
65 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.30

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2TiWO6 (mvc-5939) 0.2871 0.062 4
LiCoOF2 (mp-849507) 0.3227 0.099 4
Li3Nb4FeO12 (mp-771984) 0.3007 0.042 4
Li3V4NiO12 (mp-772005) 0.3189 0.064 4
Li3Nb4NiO12 (mp-772009) 0.2786 0.090 4
Ac2S3 (mp-977351) 0.2409 0.039 2
V2O3 (mp-849288) 0.2490 0.033 2
Yb3N2 (mp-864675) 0.2775 0.000 2
Al2O3 (mp-776490) 0.2220 0.048 2
Y2O3 (mp-754759) 0.2882 0.051 2
Hf2N2O (mp-754361) 0.2677 0.097 3
CaBiO3 (mp-867749) 0.2779 0.021 3
Mg4Sb2O9 (mp-676305) 0.2786 0.000 3
Ti2Fe4O9 (mp-761631) 0.2698 0.211 3
Zr2N2O (mp-776239) 0.2776 0.099 3
Li4MnV2WO12 (mp-773239) 0.4990 0.091 5
Li4Fe2TeWO12 (mp-768021) 0.5764 0.075 5
Li4VFe(TeO6)2 (mp-761819) 0.5753 0.056 5
Li4NbTe2WO12 (mp-763988) 0.5834 0.073 5
Li4V2CrTeO12 (mp-775632) 0.5800 0.103 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Y_sv O
Final Energy/Atom
-9.0506 eV
Corrected Energy
-378.8771 eV
-378.8771 eV = -362.0222 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)