Final Magnetic Moment3.000 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-2.294 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.292 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. |
Density4.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiP3(WO6)2 + Li3PO4 + LiF + W |
Band Gap2.214 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 88.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 219.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 88.9 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 0> | 308.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 299.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 346.3 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 208.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 173.7 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 185.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 219.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 222.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 289.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 280.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 346.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 263.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 276.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 299.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 171.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 239.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 0> | 246.6 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 171.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 160.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 80.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 320.4 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 221.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 314.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 242.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 289.5 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 308.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 225.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 276.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 320.4 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 225.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 188.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 57.9 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 332.2 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 1> | 278.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 222.2 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 221.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 314.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 228.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 219.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 225.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 242.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 125.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 266.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 280.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 220.4 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 231.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 251.8 |
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 |
---|---|---|---|
Li10Ti4O13 (mp-772260) | 0.6137 | 0.070 | 3 |
Na2Ti2O5 (mp-779477) | 0.5798 | 0.026 | 3 |
Li7P3S11 (mp-641703) | 0.6127 | 0.025 | 3 |
Na2V2O5 (mp-764595) | 0.5489 | 0.093 | 3 |
Na3Mo2N5 (mp-1029845) | 0.6160 | 0.000 | 3 |
LiMnPO4 (mp-761562) | 0.5094 | 0.078 | 4 |
LiMnPO4 (mp-861688) | 0.4793 | 0.065 | 4 |
Li2CrSiO4 (mp-762303) | 0.4894 | 0.094 | 4 |
LiNiPO4 (mp-762079) | 0.4583 | 0.086 | 4 |
LiNiPO4 (mp-763130) | 0.4266 | 0.063 | 4 |
Sr2AlGaW2O7 (mvc-16391) | 0.6314 | 0.510 | 5 |
Sr2AlCr2GaO7 (mvc-312) | 0.6510 | 0.186 | 5 |
Sr2AlV2GaO7 (mvc-350) | 0.7243 | 0.223 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.7333 | 0.108 | 5 |
Na3Li2Al(SiO4)2 (mp-1020163) | 0.7205 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv P W_pv O F |
Final Energy/Atom-6.3206 eV |
Corrected Energy-128.0903 eV
-128.0903 eV = -113.7700 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 5.6183 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)