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-2.814 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density2.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF5 |
Band Gap3.149 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
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) | <0 0 1> | <0 1 1> | 277.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 289.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 209.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 306.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 335.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 55.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 165.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 335.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 306.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 110.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 209.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 285.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 276.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.6 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 173.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 209.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 173.5 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 115.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 261.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 221.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 125.7 |
Al (mp-134) | <1 0 0> | <0 1 1> | 277.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 276.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 276.4 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 173.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 335.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 231.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 306.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 165.8 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 293.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 229.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 125.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 331.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 173.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 209.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 240.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 165.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 335.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 306.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 55.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 335.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 277.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 208.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 261.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 251.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 153.0 |
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 |
---|---|---|---|
VOF3 (mp-764285) | 0.4841 | 0.096 | 3 |
VOF3 (mp-764398) | 0.5697 | 0.058 | 3 |
ReCl3O2 (mp-607436) | 0.5915 | 0.000 | 3 |
NbTeCl9 (mp-669348) | 0.5673 | 0.003 | 3 |
TaTeCl9 (mp-669345) | 0.5850 | 0.000 | 3 |
SbBr(OF3)2 (mp-572526) | 0.6331 | 0.000 | 4 |
CsRe(Cl2O)2 (mp-572546) | 0.6111 | 0.000 | 4 |
Te3WICl6 (mp-617352) | 0.6468 | 0.032 | 4 |
AsS3(ClF2)3 (mp-23112) | 0.6575 | 0.044 | 4 |
AsS3(ClF2)3 (mp-562439) | 0.6573 | 0.044 | 4 |
NbCl5 (mp-23307) | 0.3405 | 0.000 | 2 |
NbBr5 (mp-568245) | 0.3754 | 0.004 | 2 |
NbCl5 (mp-568483) | 0.3301 | 0.001 | 2 |
TaCl5 (mp-29831) | 0.3626 | 0.000 | 2 |
VF5 (mp-765783) | 0.2737 | 0.009 | 2 |
Te4As2S(OF6)2 (mp-557791) | 0.7072 | 0.111 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.2310 eV |
Corrected Energy-132.2730 eV
-132.2730 eV = -125.5450 eV (uncorrected energy) - 6.7280 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)