Final Magnetic Moment2.000 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-1.912 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density7.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + W |
Band Gap2.384 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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
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) | <1 1 0> | <1 0 0> | 105.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 113.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 316.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 316.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 175.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 281.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 316.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 118.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 348.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 247.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 118.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 246.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 351.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 351.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 246.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 105.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 316.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 35.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 149.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 348.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 316.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 298.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 298.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 281.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 351.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 175.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 248.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 348.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 175.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 211.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 298.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 281.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 140.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 226.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 316.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 211.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 316.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 281.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 246.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 248.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 99.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 175.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 175.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 298.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 105.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 211.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 351.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 316.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 226.8 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 316.5 |
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 |
---|---|---|---|
Fe3(O2F)2 (mp-780093) | 0.3188 | 0.643 | 3 |
VOF (mp-764900) | 0.3060 | 0.002 | 3 |
VOF (mp-764830) | 0.3035 | 0.002 | 3 |
VOF (mp-765687) | 0.3060 | 0.002 | 3 |
MgMo3O8 (mvc-3235) | 0.3086 | 0.171 | 3 |
Cr3Co3(SbO8)2 (mp-761807) | 0.3320 | 0.130 | 4 |
AlSb(WO4)2 (mvc-665) | 0.3361 | 0.181 | 4 |
AlV(WO4)2 (mvc-704) | 0.3401 | 0.014 | 4 |
AlRe(WO4)2 (mvc-735) | 0.3431 | 0.247 | 4 |
TaAl(WO4)2 (mvc-640) | 0.3125 | 0.088 | 4 |
CrO2 (mvc-12040) | 0.1978 | 0.121 | 2 |
SnO2 (mvc-15363) | 0.2398 | 0.069 | 2 |
MoO2 (mvc-13677) | 0.1146 | 0.078 | 2 |
BiO2 (mvc-15392) | 0.1869 | 0.090 | 2 |
VO2 (mp-25145) | 0.2495 | 0.123 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv O |
Final Energy/Atom-7.6115 eV |
Corrected Energy-114.3599 eV
-114.3599 eV = -91.3376 eV (uncorrected energy) - 17.4040 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)