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-2.337 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + P2O5 + SbPO5 |
Band Gap0.042 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 0 -1> | 228.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 228.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 228.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 192.6 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 114.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 320.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 296.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 256.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 192.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 256.7 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 245.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 265.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 320.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 228.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 97.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 291.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 192.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 320.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 269.3 |
C (mp-66) | <1 1 0> | <0 1 1> | 291.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 291.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 192.6 |
Mg (mp-153) | <1 0 1> | <0 1 -1> | 265.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 296.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 320.9 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 291.6 |
GaSe (mp-1943) | <0 0 1> | <1 -1 1> | 265.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 202.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 256.7 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 265.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 320.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 320.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 245.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 -1> | 265.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 296.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 192.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 320.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 296.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 256.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 291.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 97.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 296.5 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 -1> | 265.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 256.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 291.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 320.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 256.7 |
Si (mp-149) | <1 1 0> | <1 0 0> | 296.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 192.6 |
WS2 (mp-224) | <1 0 1> | <1 -1 0> | 232.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni(PO3)3 (mp-699315) | 0.3914 | 0.028 | 3 |
Fe3(PO4)4 (mp-31829) | 0.4104 | 0.329 | 3 |
Cr(PO3)3 (mp-694576) | 0.3818 | 0.132 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4202 | 0.065 | 3 |
Fe3(PO4)4 (mp-697810) | 0.4131 | 0.329 | 3 |
LiFe(SO4)2 (mp-780523) | 0.4622 | 0.188 | 4 |
LiMn(SO4)2 (mp-780520) | 0.4610 | 0.068 | 4 |
LiCr(SO4)2 (mp-780338) | 0.4592 | 0.107 | 4 |
LiCr(PO3)5 (mp-705030) | 0.4670 | 0.152 | 4 |
Li3V3P8O29 (mp-766731) | 0.4761 | 0.044 | 4 |
Cr19O48 (mp-850874) | 0.5985 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.6120 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.6304 | 0.142 | 2 |
Na2LiMn(PO3)5 (mp-765014) | 0.5544 | 0.146 | 5 |
Li2ZnCr3(SO4)6 (mp-774007) | 0.5641 | 0.056 | 5 |
LiBS4(ClO3)4 (mp-555090) | 0.5621 | 0.005 | 5 |
LiVSO4F3 (mp-769603) | 0.4806 | 0.088 | 5 |
SnP4H8N2O13 (mp-603633) | 0.5551 | 0.010 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5557 | 0.257 | 6 |
RbScBP2HO9 (mp-23809) | 0.5604 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.5155 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.5209 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.5362 | 0.119 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6941 | 0.050 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6497 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb P O |
Final Energy/Atom-6.7086 eV |
Corrected Energy-374.1271 eV
-374.1271 eV = -348.8446 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)