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 OrderingNon-magnetic |
Formation Energy / Atom-2.483 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnP2O7 + SnP4O11 + LiPO3 |
Band Gap0.000 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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 1 0> | 281.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 332.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 281.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 266.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 332.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 187.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 199.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 332.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 281.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 332.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 133.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 266.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 266.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 230.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 199.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 332.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 199.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 281.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 199.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 281.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 133.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 199.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 66.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 199.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 66.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 332.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 199.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 199.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 199.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 199.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 133.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 266.0 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 281.6 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 199.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 266.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 266.0 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 332.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 199.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 133.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 266.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 332.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 266.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 266.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 266.0 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 66.5 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 281.6 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 332.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 199.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 266.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 266.0 |
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 |
---|---|---|---|
LiSb(PO3)4 (mp-684082) | 0.1684 | 0.047 | 4 |
LiTi(PO3)4 (mp-757639) | 0.3293 | 0.065 | 4 |
LiNb(PO3)4 (mp-757690) | 0.1584 | 0.097 | 4 |
LiP4WO12 (mp-763392) | 0.2589 | 0.032 | 4 |
LiP4WO12 (mp-763402) | 0.4784 | 0.066 | 4 |
As2O5 (mp-555434) | 0.7172 | 0.000 | 2 |
V5O12 (mp-776915) | 0.6724 | 0.044 | 2 |
As2O5 (mp-1788) | 0.6854 | 0.000 | 2 |
Nb2O5 (mp-776896) | 0.7087 | 0.062 | 2 |
Mn(PO3)4 (mp-32028) | 0.4779 | 0.037 | 3 |
Cr(PO3)4 (mp-540424) | 0.5046 | 0.052 | 3 |
Bi(PO3)4 (mp-684495) | 0.4953 | 0.053 | 3 |
MnP2O7 (mp-585266) | 0.4843 | 0.062 | 3 |
MoP4O13 (mp-697734) | 0.4807 | 0.076 | 3 |
Cs3Mg3In(PO3)12 (mp-720658) | 0.5822 | 0.000 | 5 |
LiBS4(ClO3)4 (mp-555090) | 0.6457 | 0.005 | 5 |
Li6MnV3(PO4)6 (mp-775325) | 0.6716 | 0.025 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.6836 | 0.053 | 5 |
LiCrPO4F (mp-770575) | 0.6218 | 0.054 | 5 |
CsAlBP2HO9 (mp-542129) | 0.6591 | 0.000 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6854 | 0.028 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6352 | 0.000 | 6 |
P3RuH18C6(SO)6 (mp-698364) | 0.6821 | 0.154 | 6 |
CrP3H18C6(SO)6 (mp-743545) | 0.6570 | 0.124 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points9 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d P O |
Final Energy/Atom-6.8350 eV |
Corrected Energy-262.9150 eV
-262.9150 eV = -246.0600 eV (uncorrected energy) - 16.8550 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)