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-2.510 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + LiSn2(PO3)5 |
Band Gap4.216 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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) | <0 0 1> | <0 1 0> | 247.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 243.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 237.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 243.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 243.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 86.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 118.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 243.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 118.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 162.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 115.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 243.4 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 247.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 165.1 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 231.5 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 239.5 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 243.4 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 243.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 231.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 86.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 260.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 162.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 247.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 162.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 86.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 162.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 86.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 243.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 260.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 260.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 82.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 115.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 115.7 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 1> | 231.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 86.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 162.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 118.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 243.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 243.4 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 243.4 |
SiC (mp-11714) | <1 0 1> | <0 1 1> | 231.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 162.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 162.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 260.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 243.4 |
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 |
---|---|---|---|
Ni(PO3)3 (mp-699315) | 0.4909 | 0.028 | 3 |
Co5(P3O11)2 (mp-31617) | 0.4604 | 0.031 | 3 |
MnP2O7 (mp-540069) | 0.4374 | 0.124 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4223 | 0.065 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4715 | 0.366 | 3 |
LiFe(PO3)3 (mp-699324) | 0.4014 | 0.145 | 4 |
Li2Mn(PO3)4 (mp-762825) | 0.3694 | 0.203 | 4 |
NaFe(PO3)3 (mp-764111) | 0.3904 | 0.086 | 4 |
NaCu(PO3)3 (mp-761042) | 0.3379 | 0.006 | 4 |
LiSn(PO3)3 (mp-758086) | 0.2377 | 0.048 | 4 |
Cr19O48 (mp-850874) | 0.6664 | 0.167 | 2 |
NaLiCu(PO3)3 (mp-775900) | 0.4473 | 0.087 | 5 |
RbLiV(PO4)2 (mp-764302) | 0.4800 | 0.057 | 5 |
LiMnV(P2O7)2 (mp-764454) | 0.5024 | 0.007 | 5 |
LiS2N(O2F)2 (mp-559971) | 0.5411 | 0.089 | 5 |
LiVFe(P2O7)2 (mp-765110) | 0.5080 | 0.001 | 5 |
RbScBP2HO9 (mp-23809) | 0.6567 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.5116 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.5503 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.6069 | 0.025 | 6 |
CsFeBP2HO9 (mp-761395) | 0.5727 | 0.118 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6896 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d P O |
Final Energy/Atom-6.8211 eV |
Corrected Energy-406.7114 eV
Uncorrected energy = -381.9794 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Corrected energy = -406.7114 eV
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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)