Final Magnetic Moment3.000 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-3.032 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density3.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF4 + VF3 |
Band Gap0.778 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 [4] |
HallP 2yb |
Point Group2 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 78.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 118.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 157.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 276.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 197.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 118.3 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 142.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.6 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 284.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 243.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 182.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 212.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 355.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 157.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 182.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 276.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 197.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 118.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 276.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 276.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 276.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 226.3 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 213.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 197.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 197.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 182.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 222.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 296.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 222.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 182.6 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 213.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 315.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 355.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 213.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 284.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 315.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 276.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 197.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 315.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 78.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 276.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 197.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 276.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 296.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 276.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 276.1 |
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 |
---|---|---|---|
Mn2O2F9 (mp-504690) | 0.4375 | 0.000 | 3 |
LiVF6 (mp-765122) | 0.3080 | 0.021 | 3 |
TeHO3 (mp-625913) | 0.5473 | 0.033 | 3 |
TeHO3 (mp-625657) | 0.6083 | 0.027 | 3 |
Nb2TeO8 (mvc-20) | 0.6157 | 0.163 | 3 |
MgH2(SO4)2 (mp-690765) | 0.6913 | 0.622 | 4 |
BaNaCr2F9 (mp-556890) | 0.6845 | 0.006 | 4 |
K2Te(WO4)3 (mp-566368) | 0.6889 | 0.001 | 4 |
ZnCrSF5 (mvc-3319) | 0.6531 | 0.247 | 4 |
BaNaCr2F9 (mp-622325) | 0.6790 | 0.006 | 4 |
VF4 (mp-863878) | 0.7031 | 0.041 | 2 |
VF4 (mp-766790) | 0.6167 | 0.046 | 2 |
Mn2F7 (mp-765923) | 0.6077 | 0.024 | 2 |
CrF4 (mp-704123) | 0.7406 | 0.000 | 2 |
VF4 (mp-765239) | 0.6817 | 0.061 | 2 |
CoSb2S2(OF3)4 (mp-629319) | 0.6106 | 0.001 | 5 |
CuAs2S4(O2F3)4 (mp-556926) | 0.6395 | 0.025 | 5 |
H2RhN2Cl5O (mp-706921) | 0.4955 | 0.929 | 5 |
MoH2N2Cl5O (mp-735476) | 0.6551 | 0.947 | 5 |
MnAs2S2(OF3)4 (mp-562665) | 0.6552 | 0.040 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.7816 eV |
Corrected Energy-221.5940 eV
-221.5940 eV = -208.1380 eV (uncorrected energy) - 13.4560 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)