Final Magnetic Moment13.997 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.905 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density7.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.941 eVIn 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. |
Hermann MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 236.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 118.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 166.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 166.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 166.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 166.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 236.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 166.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 236.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 166.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 236.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 118.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 166.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 236.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 236.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 118.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 166.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 118.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 236.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 118.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 166.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 166.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 166.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 166.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 118.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 166.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 166.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 118.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 166.9 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 166.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
192 | 100 | 100 | 0 | 0 | 0 |
100 | 192 | 100 | 0 | 0 | 0 |
100 | 100 | 192 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.1 | -2.8 | -2.8 | 0 | 0 | 0 |
-2.8 | 8.1 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 8.1 | 0 | 0 | 0 |
0 | 0 | 0 | 16.1 | 0 | 0 |
0 | 0 | 0 | 0 | 16.1 | 0 |
0 | 0 | 0 | 0 | 0 | 16.1 |
Shear Modulus GV56 GPa |
Bulk Modulus KV131 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR131 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH131 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyY7O12 (mp-766292) | 0.0554 | 0.001 | 3 |
Dy3Y5O12 (mp-752458) | 0.0538 | 0.000 | 3 |
Dy11Y5O24 (mp-766279) | 0.0486 | 0.000 | 3 |
Dy29Y3O48 (mp-774100) | 0.0555 | 0.000 | 3 |
DyY3O6 (mp-757197) | 0.0559 | 0.000 | 3 |
CaLa2BiO6 (mvc-15176) | 0.4939 | 0.078 | 4 |
Mg2VWO6 (mvc-5881) | 0.5297 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.5288 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5345 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.4840 | 0.000 | 4 |
Dy2O3 (mp-2345) | 0.0472 | 0.000 | 2 |
Pm2O3 (mp-553921) | 0.0326 | 0.000 | 2 |
Sm2O3 (mp-218) | 0.0221 | 0.000 | 2 |
Nd2O3 (mp-1045) | 0.0485 | 0.000 | 2 |
Tb2O3 (mp-1056) | 0.0322 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6605 | 0.083 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.7120 | 0.054 | 5 |
Explore more synthesis descriptions for materials of composition Gd2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd O |
Final Energy/Atom-12.0824 eV |
Corrected Energy-499.7849 eV
Uncorrected energy = -483.2969 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -499.7849 eV
|
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)