Final Magnetic Moment2.000 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-3.075 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTiVO4 + TiO2 |
Band Gap1.791 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 297.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 303.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 267.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 303.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 303.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 252.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 252.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 326.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 209.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 202.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 252.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 272.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 112.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 252.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 272.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 267.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 272.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 112.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 274.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 249.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 151.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 112.5 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 274.5 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 274.5 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 252.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 151.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 297.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 267.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 267.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 252.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 326.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 202.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 272.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 202.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 202.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 252.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 202.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 249.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 272.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 274.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 272.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 303.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 274.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 202.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 202.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 252.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 202.1 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 151.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 202.1 |
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 |
---|---|---|---|
Li3V5O12 (mp-777675) | 0.4335 | 0.076 | 3 |
MgSiO3 (mp-3470) | 0.4358 | 0.006 | 3 |
CoSiO3 (mp-699575) | 0.4138 | 0.018 | 3 |
MgSiO3 (mp-5834) | 0.4249 | 0.006 | 3 |
LiVO3 (mp-19373) | 0.4428 | 0.020 | 3 |
LiFe(GeO3)2 (mp-645305) | 0.2676 | 0.000 | 4 |
LiFe(SiO3)2 (mp-761416) | 0.3924 | 0.003 | 4 |
LiCr(SiO3)2 (mp-761561) | 0.3883 | 0.006 | 4 |
LiV(GeO3)2 (mp-566658) | 0.2980 | 0.000 | 4 |
LiCr(GeO3)2 (mp-25742) | 0.2600 | 0.000 | 4 |
FeO2 (mvc-11999) | 0.7485 | 0.346 | 2 |
CrO2 (mvc-11581) | 0.6601 | 0.163 | 2 |
VO2 (mp-777469) | 0.6404 | 0.039 | 2 |
VO2 (mvc-6918) | 0.6326 | 0.099 | 2 |
MoO2 (mvc-6944) | 0.5467 | 0.289 | 2 |
Li2MnV4CuO12 (mp-775648) | 0.4820 | 0.077 | 5 |
Li2V4CrCuO12 (mp-779968) | 0.4344 | 0.099 | 5 |
Li2MnV4NiO12 (mp-862462) | 0.4784 | 0.066 | 5 |
Li2MnV4FeO12 (mp-776234) | 0.4832 | 0.064 | 5 |
Li2MnV4NiO12 (mp-868654) | 0.4784 | 0.066 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6881 | 0.094 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6307 | 0.084 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6927 | 0.002 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6499 | 0.010 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6724 | 0.090 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv O |
Final Energy/Atom-8.1260 eV |
Corrected Energy-348.6245 eV
-348.6245 eV = -325.0416 eV (uncorrected energy) - 16.8550 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)