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-2.783 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnF4 + PF5 + SnP2O7 |
Band Gap4.446 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 1 1> | 168.8 |
C (mp-48) | <1 0 0> | <0 1 0> | 251.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 179.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 125.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 179.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 112.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 179.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 188.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 112.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 188.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 225.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 139.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 112.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 168.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 179.7 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 168.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 112.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 179.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 139.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 139.9 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 188.0 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 168.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 139.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 179.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 251.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 125.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 112.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 179.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 112.7 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 188.0 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 125.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 188.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 188.0 |
Si (mp-149) | <1 0 0> | <1 0 1> | 179.7 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 179.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 168.8 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 179.7 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 179.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 112.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 112.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 179.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 251.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 251.2 |
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 |
---|---|---|---|
MoSO6 (mp-704102) | 0.5929 | 0.007 | 3 |
TiPCl9 (mp-27664) | 0.5128 | 0.000 | 3 |
MoSO6 (mp-579128) | 0.6050 | 0.000 | 3 |
FeTeBr7 (mp-540998) | 0.6034 | 0.000 | 3 |
SnPCl9 (mp-28293) | 0.5325 | 0.005 | 3 |
TiPCl7O (mp-559493) | 0.4590 | 0.000 | 4 |
TiP2Cl8O3 (mp-557289) | 0.5512 | 0.000 | 4 |
SbP(OF3)2 (mp-554701) | 0.5489 | 0.000 | 4 |
ZrP2NCl11 (mp-570966) | 0.5680 | 0.000 | 4 |
SnP2Cl8O3 (mp-560891) | 0.5401 | 0.000 | 4 |
Re2O7 (mp-1016092) | 0.7454 | 0.000 | 2 |
Na6ZnH4(S2O9)2 (mp-695935) | 0.6196 | 0.005 | 5 |
LiBH2OF4 (mp-730585) | 0.6075 | 0.009 | 5 |
KCoPH2O5 (mp-643954) | 0.6641 | 0.024 | 5 |
K2FeH4(SO5)2 (mp-644324) | 0.6207 | 0.004 | 5 |
KMnPH2O5 (mp-25048) | 0.6588 | 0.014 | 5 |
SiH21C6N2OF5 (mp-849790) | 0.7448 | 0.118 | 6 |
FeH14C4NOF4 (mp-566219) | 0.7053 | 0.190 | 6 |
MnH12C2NCl3O2 (mp-743974) | 0.7373 | 0.184 | 6 |
NaH2CSO4F3 (mp-601202) | 0.7248 | 0.162 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d P O F |
Final Energy/Atom-5.1438 eV |
Corrected Energy-417.1219 eV
-417.1219 eV = -411.5036 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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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)