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-2.441 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.131 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. |
Density3.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnP2O7 + Sn3(PO4)2 + SnO2 + Mg3(PO4)2 |
Band Gap1.602 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 208.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 312.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 208.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 312.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 164.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 260.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 137.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 312.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 255.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 156.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 208.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 116.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 127.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 137.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 127.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 260.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 137.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 260.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 137.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 312.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 255.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 260.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 156.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 104.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 255.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 232.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 260.2 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 164.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 208.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 127.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 137.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 260.2 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 116.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 127.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 312.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 127.6 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 137.8 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 208.2 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 156.1 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 164.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 260.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 260.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 312.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 312.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 260.2 |
Al (mp-134) | <1 1 0> | <1 0 1> | 137.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 312.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 312.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 156.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 104.1 |
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 |
---|---|---|---|
CrPO4 (mp-540393) | 0.6099 | 0.123 | 3 |
CrPO4 (mp-540463) | 0.7111 | 0.085 | 3 |
Cr3(AsO4)4 (mvc-6525) | 0.6789 | 0.192 | 3 |
Hg2P2O7 (mp-28455) | 0.7350 | 0.000 | 3 |
Cr2P3O10 (mp-31635) | 0.7165 | 0.057 | 3 |
Li2Sn2(SO4)3 (mp-777931) | 0.5351 | 0.030 | 4 |
Li5Mn5(PO4)6 (mp-773716) | 0.6173 | 0.062 | 4 |
Mg3Sn3(AsO4)4 (mvc-6189) | 0.6196 | 0.178 | 4 |
Li3Mn2(PO4)3 (mp-762864) | 0.6085 | 0.046 | 4 |
ZnSn2P2O9 (mvc-10029) | 0.2013 | 0.129 | 4 |
Li4Mn5Sn(PO4)6 (mp-853140) | 0.6247 | 0.078 | 5 |
Li4Mn5Ni(PO4)6 (mp-868758) | 0.5960 | 0.063 | 5 |
Li5Mn2Fe3(PO4)6 (mp-761378) | 0.6284 | 0.050 | 5 |
ZnNiSnP2O9 (mvc-8415) | 0.5926 | 0.063 | 5 |
Li4Mn5P6WO24 (mp-771110) | 0.6344 | 0.078 | 5 |
Li4Mn2Fe3P6WO24 (mp-770860) | 0.6307 | 0.085 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.6192 | 0.075 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.5863 | 0.100 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6076 | 0.081 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.6363 | 0.069 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Sn_d P O |
Final Energy/Atom-6.6312 eV |
Corrected Energy-396.6285 eV
-396.6285 eV = -371.3461 eV (uncorrected energy) - 25.2824 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)