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-2.687 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + V2O3 + Li3VO4 + LiF |
Band Gap0.970 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 342.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 240.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 155.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 234.1 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 284.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 218.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 253.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 280.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 156.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 311.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 342.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 249.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 218.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 342.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 169.2 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 125.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 218.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 280.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 342.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 342.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 156.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 311.7 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 240.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 84.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 234.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 218.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 249.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 234.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 280.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 156.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 249.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 342.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 155.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 249.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 280.6 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 280.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 218.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 218.2 |
BN (mp-984) | <1 0 1> | <1 0 1> | 284.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 267.6 |
BN (mp-984) | <1 1 1> | <1 1 0> | 240.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 234.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 240.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 155.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 169.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 280.6 |
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 |
---|---|---|---|
Li3Fe5O12 (mp-763871) | 0.5897 | 0.588 | 3 |
Mg2MnN2 (mvc-14629) | 0.5720 | 0.093 | 3 |
Ti2N2O (mp-776387) | 0.4851 | 0.074 | 3 |
Zr2N2O (mp-776201) | 0.5360 | 0.094 | 3 |
Li9Co13O28 (mp-762605) | 0.5194 | 0.034 | 3 |
Li3V2(O2F)2 (mp-764785) | 0.2984 | 0.207 | 4 |
Li3V2(O2F)2 (mp-764797) | 0.2764 | 0.080 | 4 |
Li3V2(O2F)2 (mp-764757) | 0.0904 | 0.075 | 4 |
Li3V2(O2F)2 (mp-764421) | 0.2644 | 0.113 | 4 |
Li3V2(O2F)2 (mp-763501) | 0.2789 | 0.191 | 4 |
Sc29S42 (mp-684978) | 0.7374 | 0.231 | 2 |
In6S7 (mp-555853) | 0.7307 | 0.008 | 2 |
Li4Ti4MnCr4O18 (mp-769442) | 0.6252 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.6380 | 0.092 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.6707 | 0.087 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.6180 | 0.085 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.6337 | 0.217 | 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-6.3558 eV |
Corrected Energy-304.3459 eV
-304.3459 eV = -279.6533 eV (uncorrected energy) - 13.4560 eV (MP Advanced Correction) - 11.2366 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)