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-2.840 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O5 + LiVF6 + Li2VF6 + O2 |
Band Gap2.157 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 1 0> | 259.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 295.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 259.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 222.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 111.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 111.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 332.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 262.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 148.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 295.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 111.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 222.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 111.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 259.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 111.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 332.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 111.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 295.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 262.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 262.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 111.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 262.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 148.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 295.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 209.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 74.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 314.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 148.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 259.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 74.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 259.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 259.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 104.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 314.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 209.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 259.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 209.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 111.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 111.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 111.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 259.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 74.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 185.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 259.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 259.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 185.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 185.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 262.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 74.0 |
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 |
---|---|---|---|
LiNbF5 (mp-761164) | 0.7237 | 0.103 | 3 |
LiMnF5 (mp-779269) | 0.7291 | 0.151 | 3 |
LiVF5 (mp-762792) | 0.6563 | 0.157 | 3 |
Nb2Ge2O7 (mp-754857) | 0.6784 | 0.096 | 3 |
NiH4SeO5 (mp-25783) | 0.7408 | 0.050 | 4 |
HgTe(HO)7 (mp-757360) | 0.7488 | 0.037 | 4 |
V2Cu3H24(OF)12 (mp-541115) | 0.7289 | 0.021 | 5 |
Mn2Cu3H24(OF)12 (mp-541670) | 0.7382 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-5.5881 eV |
Corrected Energy-83.0023 eV
-83.0023 eV = -78.2337 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction) - 1.4046 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)