Final Magnetic Moment0.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.464 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnP2O7 + SnP4O11 + LiPO3 |
Band Gap0.089 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 297.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 219.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 297.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 297.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 262.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 292.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 262.8 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 131.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 219.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 99.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 219.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 219.7 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 292.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 292.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 262.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 292.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 175.0 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 297.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 262.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 262.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 297.1 |
C (mp-66) | <1 0 0> | <0 1 0> | 292.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 297.1 |
Mg (mp-153) | <1 0 1> | <1 1 -1> | 150.4 |
SiC (mp-11714) | <1 1 0> | <1 0 -1> | 262.8 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 -1> | 262.8 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 297.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 175.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 292.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 -1> | 262.8 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 219.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 219.7 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 198.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 292.9 |
TiO2 (mp-390) | <1 1 0> | <1 0 -1> | 262.8 |
TiO2 (mp-390) | <1 1 1> | <1 0 -1> | 262.8 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 292.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 158.9 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 219.7 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 246.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 -1> | 131.4 |
C (mp-48) | <1 0 0> | <0 1 0> | 292.9 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 198.1 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 292.9 |
TiO2 (mp-390) | <1 0 0> | <1 0 -1> | 262.8 |
CsI (mp-614603) | <1 1 0> | <1 0 -1> | 262.8 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 292.9 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 123.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 -1> | 262.8 |
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 |
---|---|---|---|
CoP2O7 (mvc-12100) | 0.5366 | 0.233 | 3 |
Sn2(PO3)5 (mp-26950) | 0.4862 | 0.040 | 3 |
Fe(PO3)3 (mp-540314) | 0.5002 | 0.045 | 3 |
Mn(PO3)3 (mp-704236) | 0.4819 | 0.103 | 3 |
Co(PO3)3 (mp-31564) | 0.5357 | 0.113 | 3 |
LiSb(PO3)4 (mp-759251) | 0.3861 | 0.049 | 4 |
LiFe(PO3)4 (mp-763626) | 0.3177 | 0.214 | 4 |
LiNi(PO3)5 (mp-705004) | 0.4172 | 0.100 | 4 |
LiMn2(PO3)5 (mp-762817) | 0.4628 | 0.052 | 4 |
LiMn2(PO3)5 (mp-689938) | 0.4616 | 0.455 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.6714 | 0.087 | 5 |
CaAl2Si4(H2O7)2 (mp-706640) | 0.6405 | 0.279 | 5 |
KEu2Si4O10F (mp-561529) | 0.6604 | 0.000 | 5 |
NaZnFe2(PO4)3 (mp-566178) | 0.6508 | 0.418 | 5 |
LiAg2P3(HO5)2 (mp-695951) | 0.5687 | 0.020 | 5 |
NaCoBP2H2O9 (mp-601388) | 0.7398 | 0.072 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d P O |
Final Energy/Atom-6.8265 eV |
Corrected Energy-525.2145 eV
-525.2145 eV = -491.5046 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)