Final Magnetic Moment0.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.801 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.168 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. |
Density8.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU3O8 + Ge + GeO2 |
Band Gap0.000 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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 0 1> | 343.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 63.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 287.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 252.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 172.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 132.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 287.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 252.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 211.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 243.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 132.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 316.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 132.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 252.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 243.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 369.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 189.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 316.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 132.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 189.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 57.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 243.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 132.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 79.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 264.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 132.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 57.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 287.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 316.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 184.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 287.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 343.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 132.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 243.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 316.9 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 243.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 243.7 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 162.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 132.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 211.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 132.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 243.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 316.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 57.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 132.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 132.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 287.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 316.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrZnF4 (mp-5078) | 0.1029 | 0.000 | 3 |
ErVO4 (mp-18880) | 0.1418 | 0.036 | 3 |
LuVO4 (mp-19295) | 0.0870 | 0.035 | 3 |
SrZnCl4 (mp-23034) | 0.1007 | 0.013 | 3 |
HoVO4 (mp-1095454) | 0.1567 | 0.037 | 3 |
KEu(MoO4)2 (mp-647282) | 0.5660 | 0.316 | 4 |
CsPr(MoO4)2 (mp-649915) | 0.5786 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.5068 | 0.011 | 4 |
Li2CaHfF8 (mp-16577) | 0.6178 | 0.000 | 4 |
KEu(MoO4)2 (mp-566325) | 0.5401 | 0.000 | 4 |
TlCl2 (mp-27205) | 0.2353 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.3571 | 0.000 | 2 |
InI2 (mp-29312) | 0.3928 | 0.000 | 2 |
InBr2 (mp-568108) | 0.3748 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.4321 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.6562 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.6493 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.6685 | 0.000 | 5 |
Ca2YAs(WO6)2 (mp-562728) | 0.6605 | 0.000 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.6435 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Ge_d O |
Final Energy/Atom-8.2826 eV |
Corrected Energy-104.8875 eV
Uncorrected energy = -99.3915 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -104.8875 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)