Final Magnetic Moment1.000 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-2.717 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWF6 + W |
Band Gap3.076 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 294.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 265.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 116.9 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 292.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 233.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 306.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 102.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 265.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 255.4 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 292.3 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 175.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 331.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 199.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 265.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 255.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 255.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 331.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 93.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 265.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 280.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 255.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 280.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 153.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 265.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 233.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 331.8 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 175.4 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 266.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 265.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 331.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 204.3 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 58.5 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 292.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 132.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 331.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 255.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 255.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 255.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 255.4 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 229.2 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 265.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 255.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 255.4 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 280.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 153.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 292.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 93.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 280.3 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 175.4 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 58.5 |
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 |
---|---|---|---|
MgCr2F12 (mvc-12009) | 0.4496 | 0.016 | 3 |
W7(OF5)6 (mp-764257) | 0.4206 | 0.015 | 3 |
W7(OF5)6 (mp-765210) | 0.4450 | 0.015 | 3 |
BaAlF5 (mp-4376) | 0.4159 | 0.000 | 3 |
RbFeF4 (mp-614050) | 0.4662 | 0.000 | 3 |
MgSb2H2F14 (mp-849311) | 0.5415 | 0.000 | 4 |
CuSb2(XeF8)2 (mp-606617) | 0.5292 | 0.000 | 4 |
Sb2SNF11 (mp-560450) | 0.4343 | 0.067 | 4 |
Te6Mo(OF5)6 (mp-556854) | 0.4839 | 0.014 | 4 |
ReTe5O6F25 (mp-649177) | 0.4768 | 0.026 | 4 |
VF5 (mvc-14312) | 0.2236 | 0.065 | 2 |
BiF5 (mvc-15798) | 0.2705 | 0.010 | 2 |
TaF5 (mvc-15779) | 0.0984 | 0.078 | 2 |
SbF5 (mvc-14697) | 0.1571 | 0.004 | 2 |
MoF5 (mvc-14217) | 0.1761 | 0.051 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.5459 | 0.080 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.6172 | 0.084 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.6255 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.6156 | 0.092 | 5 |
FeSb4C6(O3F11)2 (mp-19590) | 0.6066 | 0.242 | 5 |
Sb4IrC5ClO5F22 (mp-555612) | 0.6801 | 0.108 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv F |
Final Energy/Atom-5.3353 eV |
Corrected Energy-72.7257 eV
-72.7257 eV = -64.0237 eV (uncorrected energy) - 8.7020 eV (MP Advanced 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)