Final Magnetic Moment0.017 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-2.504 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.144 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. |
Density2.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVSO5 + Li2VF6 + Li2SO4 + VF3 + Li2S2O7 |
Band Gap1.034 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 282.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 222.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 168.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 296.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 224.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 224.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 280.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 296.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 280.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 280.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 222.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 280.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 243.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 336.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 280.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 280.1 |
BN (mp-984) | <1 0 0> | <1 1 1> | 250.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 296.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 168.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 296.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 296.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 243.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 280.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 168.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 280.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 198.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 224.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 148.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 224.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 224.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 336.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 297.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 222.5 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 112.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 222.5 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 297.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 222.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 222.5 |
C (mp-66) | <1 1 0> | <1 0 1> | 198.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 74.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 280.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 224.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 243.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 280.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 74.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 1 0> | 110.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 224.1 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 280.1 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 148.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 110.5 |
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 |
---|---|---|---|
NiP2O7 (mp-689834) | 0.5664 | 0.108 | 3 |
Si2MoO7 (mvc-4560) | 0.6989 | 0.366 | 3 |
Si2WO7 (mvc-4514) | 0.6543 | 0.363 | 3 |
MnP2O7 (mp-697805) | 0.5506 | 0.165 | 3 |
MnP2O7 (mp-585266) | 0.5861 | 0.165 | 3 |
Ga2P3H11O13 (mp-721075) | 0.6163 | 0.023 | 4 |
Li3Ni2(PO3)7 (mp-861149) | 0.6377 | 0.074 | 4 |
NaPH4O5 (mp-720825) | 0.6362 | 0.032 | 4 |
Al2P3H11O13 (mp-605108) | 0.6045 | 0.013 | 4 |
Ti2P2H4O11 (mp-703342) | 0.6144 | 0.005 | 4 |
Cr19O48 (mp-850874) | 0.7104 | 0.167 | 2 |
V9O22 (mp-777107) | 0.7492 | 0.090 | 2 |
Al3P2H14(O5F)3 (mp-698160) | 0.6192 | 0.016 | 5 |
Na2In2P4H6O17 (mp-762594) | 0.6253 | 0.007 | 5 |
LiMnP3(HO5)2 (mp-780095) | 0.5575 | 0.232 | 5 |
LiVSO4F3 (mp-769603) | 0.4495 | 0.088 | 5 |
LiFeP3(HO5)2 (mp-781053) | 0.5817 | 0.195 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.7024 | 0.024 | 6 |
InBP2H5NO9 (mp-752709) | 0.6629 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.7230 | 0.100 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7252 | 0.000 | 6 |
AlZnH16N(OF)6 (mp-773079) | 0.7346 | 0.003 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv S O F |
Final Energy/Atom-5.8360 eV |
Corrected Energy-265.7289 eV
-265.7289 eV = -245.1104 eV (uncorrected energy) - 13.8905 eV (MP Anion Correction) - 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)