Final Magnetic Moment7.000 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-2.768 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density6.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd3As5O12 + Gd2O3 |
Band Gap2.132 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 199.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 274.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 124.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 174.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 224.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 124.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 138.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 174.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 324.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 349.8 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 199.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 124.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 235.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 115.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 174.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 267.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 199.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 207.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 199.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 235.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 224.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 124.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 246.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 294.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 324.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 138.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 349.8 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 207.9 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 199.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 324.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 124.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 138.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 69.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 249.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 274.8 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 221.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 69.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 174.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 99.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 156.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 299.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 235.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 235.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 249.8 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 69.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 321.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 177.3 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 199.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 267.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GeWO4 (mp-770578) | 0.5399 | 0.160 | 3 |
NbBiO4 (mp-863076) | 0.4751 | 0.066 | 3 |
Ag2Mo2O7 (mp-504777) | 0.5313 | 0.000 | 3 |
TePbO3 (mp-555021) | 0.4469 | 0.003 | 3 |
NaSbF4 (mp-29269) | 0.5611 | 0.000 | 3 |
LiVTeO5 (mp-775216) | 0.5844 | 0.088 | 4 |
Na2MoSeO6 (mp-567030) | 0.5640 | 0.000 | 4 |
InCu(MoO4)2 (mp-618075) | 0.5672 | 0.037 | 4 |
Ca2TeWO6 (mvc-6433) | 0.4975 | 0.176 | 4 |
YAg(WO4)2 (mvc-653) | 0.5321 | 0.008 | 4 |
CrN2 (mvc-13461) | 0.6320 | 0.548 | 2 |
NbO2 (mp-821) | 0.6861 | 0.003 | 2 |
NbO2 (mp-557057) | 0.6912 | 0.000 | 2 |
IrC2 (mp-1077889) | 0.6196 | 1.292 | 2 |
GeO2 (mp-20893) | 0.4626 | 1.555 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd As O |
Final Energy/Atom-9.0620 eV |
Corrected Energy-189.6672 eV
-189.6672 eV = -181.2397 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)