Final Magnetic Moment0.002 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-0.287 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. |
Density3.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinImm2 [44] |
HallI 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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) | <1 0 1> | <0 0 1> | 243.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 292.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 194.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 340.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 48.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 243.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 340.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 340.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 146.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 97.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 292.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 340.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 48.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 48.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 48.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 243.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 340.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 340.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 340.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 340.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 340.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 340.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 340.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 292.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 243.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 340.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 243.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 146.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 243.3 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 243.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 243.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 292.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 194.7 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 146.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 243.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 243.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 146.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 292.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 243.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 340.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 292.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 97.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 146.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 292.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 340.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 146.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 243.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 340.6 |
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 |
---|---|---|---|
Bi4O3F7 (mp-753832) | 0.6500 | 0.087 | 3 |
Ca28Ga11 (mp-568793) | 0.1067 | 0.000 | 2 |
Mg9Si5 (mp-1074041) | 0.7410 | 0.220 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv In_d |
Final Energy/Atom-2.2760 eV |
Corrected Energy-88.7653 eV
-88.7653 eV = -88.7653 eV (uncorrected energy)
|
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)