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-2.818 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF5 |
Band Gap3.215 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 49.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 148.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 120.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 246.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 177.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 221.8 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 305.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 221.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 345.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 246.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 229.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 345.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 310.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 310.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 148.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 221.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 177.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 331.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 246.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 120.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 148.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 246.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 295.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 266.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 229.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 229.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 305.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 295.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 229.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 133.1 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 199.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 310.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 310.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 265.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 196.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 266.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 331.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 196.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 87.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 120.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 148.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 98.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 221.8 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 331.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 331.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 266.1 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 176.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 199.0 |
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) | 0.6078 | 0.096 | 3 |
ReCl3O2 (mp-607436) | 0.5819 | 0.000 | 3 |
NbTeCl9 (mp-669348) | 0.5174 | 0.003 | 3 |
TaTeCl9 (mp-669345) | 0.5313 | 0.000 | 3 |
Ba2V2F11 (mvc-10001) | 0.5490 | 0.074 | 3 |
CsRe(Cl2O)2 (mp-572546) | 0.5294 | 0.000 | 4 |
Te3WICl6 (mp-617352) | 0.6141 | 0.032 | 4 |
TeMoCl7O (mp-617022) | 0.5872 | 0.015 | 4 |
AsS3(ClF2)3 (mp-23112) | 0.6073 | 0.044 | 4 |
AsS3(ClF2)3 (mp-562439) | 0.6161 | 0.044 | 4 |
TiF4 (mvc-13239) | 0.5095 | 0.075 | 2 |
VF5 (mp-765949) | 0.2737 | 0.014 | 2 |
NbCl5 (mp-23307) | 0.5219 | 0.000 | 2 |
VF5 (mp-765932) | 0.3584 | 0.010 | 2 |
VF4 (mp-765926) | 0.4987 | 0.058 | 2 |
Te4As2S(OF6)2 (mp-557791) | 0.6885 | 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-5.2357 eV |
Corrected Energy-132.3855 eV
-132.3855 eV = -125.6575 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)