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-2.541 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3(WO6)2 + Li4P2O7 + LiPO3 + W |
Band Gap3.956 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 314.7 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 85.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 316.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 257.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 190.2 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 170.2 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 177.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 253.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 262.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 253.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 271.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 177.7 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 292.7 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 170.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 1> | 255.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 292.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 265.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 190.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 265.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 257.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 74.5 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 170.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 257.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 190.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 253.5 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 256.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 262.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 190.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 262.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 190.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 316.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 257.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 257.9 |
TePb (mp-19717) | <1 1 0> | <1 -1 1> | 255.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 177.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 -1> | 281.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 296.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 126.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 -1 1> | 255.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 296.1 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 1> | 170.2 |
Ag (mp-124) | <1 0 0> | <1 -1 0> | 292.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 190.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 126.8 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 219.5 |
AlN (mp-661) | <1 0 1> | <1 -1 -1> | 281.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 253.5 |
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 |
---|---|---|---|
YWN3 (mp-989609) | 0.7473 | 0.022 | 3 |
Cs2CeO3 (mp-770996) | 0.7480 | 0.066 | 3 |
V2Pb4O9 (mp-647385) | 0.7438 | 0.000 | 3 |
Sr2Ga2O5 (mp-1020723) | 0.7193 | 0.012 | 3 |
Na2U(MoO5)2 (mp-567162) | 0.6323 | 0.005 | 4 |
LiFePO4 (mp-761476) | 0.6293 | 0.063 | 4 |
KSbMoO5 (mp-566448) | 0.6170 | 0.000 | 4 |
Na4UCr3O14 (mp-697861) | 0.5915 | 0.000 | 4 |
Li7Ti2P7O24 (mp-757327) | 0.6158 | 0.096 | 4 |
BaNaNdSi2O7 (mp-559384) | 0.6761 | 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 |
Final Energy/Atom-6.8345 eV |
Corrected Energy-270.0334 eV
Uncorrected energy = -246.0434 eV
Composition-based energy adjustment (-0.687 eV/atom x 22.0 atoms) = -15.1140 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -270.0334 eV
|
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)