Final Magnetic Moment0.000 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-0.004 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density1.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiH8 + Si |
Band Gap0.932 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 1 0> | <1 0 0> | 174.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 167.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 116.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 174.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 218.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 271.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 87.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 193.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 322.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 271.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 218.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 130.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 193.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 218.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 227.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 374.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 226.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 116.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 226.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 206.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 226.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 349.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 297.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 130.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 153.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 167.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 129.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 302.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 193.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 318.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 12.9 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 116.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 38.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 103.3 |
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 |
---|---|---|---|
Na3VO4 (mp-780545) | 0.4945 | 0.000 | 3 |
Na3AsO4 (mp-756044) | 0.4759 | 0.000 | 3 |
Na3PO4 (mp-674333) | 0.5831 | 0.000 | 3 |
Na3FeO4 (mp-849404) | 0.5324 | 0.032 | 3 |
Li3PO4 (mp-13725) | 0.5240 | 0.000 | 3 |
Li3FePO5 (mp-766755) | 0.5224 | 0.223 | 4 |
Li5Cu(PO4)2 (mp-772939) | 0.5128 | 0.031 | 4 |
Li3CoPO5 (mp-761671) | 0.4949 | 0.132 | 4 |
Li3MnPO5 (mp-761570) | 0.5067 | 0.075 | 4 |
Na3MoNO3 (mp-19105) | 0.4679 | 0.016 | 4 |
Si3H (mp-1040468) | 0.1870 | 0.044 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si H |
Final Energy/Atom-4.8816 eV |
Corrected Energy-39.0524 eV
-39.0524 eV = -39.0524 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)