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-2.137 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn3(PO4)2 + Sn5(PO5)2 |
Band Gap2.220 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 298.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 298.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 150.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 121.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 266.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 298.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 211.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 282.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 99.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 211.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 282.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 211.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 141.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 70.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 266.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 121.9 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 298.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 282.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 150.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 282.3 |
C (mp-66) | <1 0 0> | <0 1 1> | 243.7 |
C (mp-66) | <1 1 0> | <1 1 1> | 180.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 211.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 282.3 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 150.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 211.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 211.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 282.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 211.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 266.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 211.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 150.8 |
Au (mp-81) | <1 1 0> | <1 0 0> | 266.6 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 141.1 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 243.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 211.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 282.3 |
C (mp-48) | <1 0 1> | <1 1 1> | 180.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 211.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 150.8 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 198.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 211.7 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 282.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 211.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 99.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 150.8 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 211.7 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 266.6 |
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 |
---|---|---|---|
Rb6Ti2O7 (mp-753548) | 0.6585 | 0.031 | 3 |
Na2CrO4 (mp-763958) | 0.6016 | 0.028 | 3 |
Sn4P2O9 (mp-766979) | 0.6552 | 0.026 | 3 |
Na2FeO4 (mp-849685) | 0.6205 | 0.088 | 3 |
Hg3(PO4)2 (mp-12199) | 0.5940 | 0.000 | 3 |
Cu2BiPO6 (mp-617247) | 0.5442 | 0.078 | 4 |
Na2VPO6 (mp-569374) | 0.6167 | 0.000 | 4 |
Mn2BiPO6 (mp-565947) | 0.6072 | 0.000 | 4 |
LiSnPO4 (mp-765277) | 0.6462 | 0.071 | 4 |
Zn2PHO5 (mp-722516) | 0.6548 | 0.002 | 4 |
PBr7 (mp-647343) | 0.6221 | 0.000 | 2 |
Li2MnPHO5 (mp-782645) | 0.6484 | 0.057 | 5 |
LiFe3SiPO8 (mp-743761) | 0.6895 | 0.221 | 5 |
Li2FePHO5 (mp-851030) | 0.6427 | 0.215 | 5 |
VP2H8(NO4)2 (mp-765665) | 0.6290 | 0.103 | 5 |
AgH2SNO3 (mp-697268) | 0.6393 | 0.062 | 5 |
LiPH4NO3F (mp-720554) | 0.7276 | 0.015 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d P O |
Final Energy/Atom-6.4708 eV |
Corrected Energy-413.5292 eV
-413.5292 eV = -388.2467 eV (uncorrected energy) - 25.2824 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)