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-2.759 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + V2O3 |
Band Gap1.934 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 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
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> | 222.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 174.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 274.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 205.7 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 249.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 257.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 55.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 278.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 278.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 274.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 319.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 205.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 202.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 55.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 202.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 154.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 278.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 191.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 222.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 222.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 274.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 308.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 55.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 278.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 290.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 319.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 222.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 222.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 171.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 111.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 55.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 342.9 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 270.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 171.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 308.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 257.2 |
LiF (mp-1138) | <1 0 0> | <1 -1 1> | 283.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 278.6 |
LiF (mp-1138) | <1 1 1> | <1 -1 1> | 283.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 174.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 270.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 257.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 308.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 135.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 167.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 308.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 171.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 270.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 290.7 |
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 |
---|---|---|---|
YTcN3 (mp-989640) | 0.4854 | 0.021 | 3 |
YReN3 (mp-989628) | 0.4837 | 0.012 | 3 |
YWN3 (mp-989615) | 0.4832 | 0.000 | 3 |
YMoN3 (mp-989604) | 0.4818 | 0.000 | 3 |
Fe3(SiO4)2 (mp-31859) | 0.4922 | 0.044 | 3 |
Li4FeP2O9 (mp-761506) | 0.4085 | 0.084 | 4 |
LiVSiO4 (mp-767472) | 0.4040 | 0.070 | 4 |
CaBiSbO5 (mvc-8800) | 0.4000 | 0.110 | 4 |
CaTaBiO5 (mvc-8882) | 0.3938 | 0.043 | 4 |
Li2V(PO4)2 (mp-540479) | 0.4055 | 0.050 | 4 |
MoO2 (mvc-6944) | 0.7255 | 0.289 | 2 |
Li4V2Si(PO6)2 (mp-770503) | 0.5081 | 0.084 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.5281 | 0.083 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.5044 | 0.162 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.4852 | 0.000 | 5 |
Li3Mn2P2(O4F)2 (mp-763234) | 0.4467 | 0.022 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6563 | 0.094 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6681 | 0.084 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.6701 | 0.098 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5474 | 0.010 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6542 | 0.090 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si O |
Final Energy/Atom-7.2837 eV |
Corrected Energy-221.9090 eV
-221.9090 eV = -203.9444 eV (uncorrected energy) - 11.2366 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)