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-2.487 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbPO4 + LiPO3 |
Band Gap3.323 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 322.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 301.9 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 201.3 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 181.1 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 213.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 138.1 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 0> | 255.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 307.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 232.3 |
GaAs (mp-2534) | <1 1 1> | <1 -1 1> | 285.0 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 319.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 276.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 212.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 230.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 241.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 230.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 127.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 174.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 307.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 138.4 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 213.7 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 319.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 276.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 290.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 308.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 271.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 1> | 285.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 290.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 232.3 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 1> | 285.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 1> | 142.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 230.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 322.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 245.9 |
LiF (mp-1138) | <1 1 1> | <1 -1 1> | 142.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 212.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 290.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 212.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 170.2 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 255.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 138.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 127.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 184.4 |
Al (mp-134) | <1 1 1> | <1 -1 1> | 142.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 308.4 |
CdTe (mp-406) | <1 0 0> | <0 1 -1> | 134.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 127.7 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 290.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 181.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 184.4 |
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 |
---|---|---|---|
NaVO3 (mp-763901) | 0.5722 | 0.043 | 3 |
ZnSiO3 (mp-562182) | 0.5938 | 0.049 | 3 |
Na2Si3O7 (mp-556198) | 0.6371 | 0.016 | 3 |
Mn2P3O10 (mp-31981) | 0.5831 | 0.030 | 3 |
Cr2P3O10 (mp-31635) | 0.6320 | 0.057 | 3 |
Li7Mn2P7O24 (mp-761597) | 0.4963 | 0.140 | 4 |
LiSbP2O7 (mp-684106) | 0.4911 | 0.047 | 4 |
LiSbP2O7 (mp-26341) | 0.5141 | 0.019 | 4 |
LiMn2(PO3)5 (mp-689938) | 0.5103 | 0.455 | 4 |
MgCr3(P2O7)2 (mvc-880) | 0.5195 | 0.725 | 4 |
LiCrP2HO7 (mp-779952) | 0.6427 | 0.028 | 5 |
Na3LiMg4(Si2O5)6 (mp-695366) | 0.7155 | 0.710 | 5 |
LiFeP2HO7 (mp-850985) | 0.6886 | 0.061 | 5 |
NaCaGaSi2O7 (mp-698690) | 0.6507 | 0.666 | 5 |
LiCu2P3(HO5)2 (mp-849424) | 0.6844 | 0.071 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb P O |
Final Energy/Atom-6.7218 eV |
Corrected Energy-157.7110 eV
-157.7110 eV = -147.8790 eV (uncorrected energy) - 9.8321 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)