Final Magnetic Moment0.001 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-2.286 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSnPO4 + Sn3(PO4)2 |
Band Gap2.804 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 170.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 232.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 170.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 234.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 170.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 313.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 170.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 234.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 313.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 234.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 234.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 234.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 187.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 313.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 78.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 78.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 234.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 156.5 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 140.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 313.0 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 116.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 156.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 313.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 234.7 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 170.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 313.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 156.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 140.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 140.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 234.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 187.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 156.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 313.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 234.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 170.0 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 313.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 313.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 234.7 |
Si (mp-149) | <1 1 0> | <1 0 0> | 170.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 232.7 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 232.7 |
C (mp-48) | <1 0 0> | <0 1 0> | 116.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 313.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 170.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 170.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 78.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 116.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 234.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 170.0 |
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 |
---|---|---|---|
Na2Cr2O7 (mp-743627) | 0.5964 | 0.005 | 3 |
P2Pb4O9 (mp-31068) | 0.4879 | 0.000 | 3 |
Sn4P2O9 (mp-766979) | 0.5831 | 0.026 | 3 |
Cr2(Bi2O5)3 (mp-542196) | 0.5574 | 0.000 | 3 |
Hg3(PO4)2 (mp-12199) | 0.5395 | 0.000 | 3 |
LiSb3(PO5)2 (mp-758492) | 0.5790 | 0.065 | 4 |
CrHg3(SO2)2 (mp-565438) | 0.4682 | 0.346 | 4 |
LiSnPO4 (mp-757590) | 0.5742 | 0.060 | 4 |
LiSnPO4 (mp-765277) | 0.5825 | 0.071 | 4 |
CaSn2(PO4)2 (mvc-9564) | 0.5435 | 0.060 | 4 |
Ga2I3 (mp-636675) | 0.7362 | 0.000 | 2 |
K2LiVPO6 (mp-764301) | 0.6155 | 0.080 | 5 |
K2HS2NO6 (mp-679406) | 0.6382 | 0.067 | 5 |
VH12N3O5F2 (mp-744736) | 0.5351 | 0.354 | 5 |
SrZnP2WO8 (mvc-3145) | 0.6202 | 0.279 | 5 |
KNaLi2(SO4)2 (mp-14484) | 0.5995 | 0.000 | 5 |
Na2TeHSO5F3 (mp-696485) | 0.6664 | 0.016 | 6 |
Na2LiCaVP2O9 (mp-763838) | 0.6744 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d P O |
Final Energy/Atom-6.5427 eV |
Corrected Energy-557.1228 eV
-557.1228 eV = -523.4129 eV (uncorrected energy) - 33.7099 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)