Final Magnetic Moment0.411 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-2.456 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbPO4 + KSb(PO4)2 + KPO3 + KSb2PO8 + Li3PO4 |
Band Gap0.272 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 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 347.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 216.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 216.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 303.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 303.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 216.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 259.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 330.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 303.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 216.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 130.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 347.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 347.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 196.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 196.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 303.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 43.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 216.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 173.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 261.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 261.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 267.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 196.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 130.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 196.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 130.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 303.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 347.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 347.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 347.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 196.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 260.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 216.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 130.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 43.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 196.2 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 303.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 303.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 43.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 196.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 260.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 216.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 196.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 108.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 173.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 347.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 347.0 |
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 |
---|---|---|---|
Li6Nb3P8O29 (mp-778109) | 0.7385 | 0.082 | 4 |
Li6V3P8O29 (mp-772460) | 0.7282 | 0.084 | 4 |
Li8V3P8O29 (mp-762481) | 0.7425 | 0.036 | 4 |
Li7V3P8O29 (mp-761543) | 0.7425 | 0.027 | 4 |
Li6Sn3P8O29 (mp-776484) | 0.7199 | 0.020 | 4 |
Mn9Al2Si8(HO4)8 (mp-744746) | 0.7390 | 0.000 | 5 |
Li6NbCo3(PO4)6 (mp-762735) | 0.7238 | 0.187 | 5 |
Na13Zr7Si5P7O48 (mp-695427) | 0.7311 | 0.034 | 5 |
Li2MnV(PO4)3 (mp-779088) | 0.7398 | 0.036 | 5 |
Li6Ni3P6WO24 (mp-761643) | 0.7131 | 0.074 | 5 |
FePH4NO4F (mp-541423) | 0.6758 | 0.165 | 6 |
FePH4NO4F (mp-745119) | 0.6992 | 0.165 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Li_sv Sb P O |
Final Energy/Atom-6.4517 eV |
Corrected Energy-268.4724 eV
-268.4724 eV = -251.6174 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)