Final Magnetic Moment6.000 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-2.316 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO2 + MnO + Li3VO4 |
Band Gap0.687 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 |
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> | <1 1 -1> | 176.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 -1> | 117.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 190.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 251.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 266.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 176.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 182.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 235.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 282.1 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 215.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 158.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 319.9 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 293.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 282.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 231.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 190.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 329.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 282.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 263.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 263.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 182.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 319.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 266.3 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 253.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 263.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 304.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 263.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 77.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 143.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 235.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 263.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 219.8 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 95.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 235.1 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 239.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 256.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 329.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 190.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 176.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 176.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 282.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 176.2 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 190.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 210.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 176.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 320.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 263.5 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 293.6 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 120.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 320.4 |
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 |
---|---|---|---|
Li7Fe5O12 (mp-771617) | 0.1328 | 0.016 | 3 |
Li2HfO3 (mp-755352) | 0.2050 | 0.000 | 3 |
Li2TiO3 (mp-760017) | 0.2062 | 0.156 | 3 |
LiVO2 (mp-775331) | 0.1986 | 0.027 | 3 |
Li7V5O12 (mp-776654) | 0.1970 | 0.035 | 3 |
Li2TiNi2O5 (mp-770852) | 0.1747 | 0.040 | 4 |
Li2MnCrO4 (mp-773293) | 0.1847 | 0.012 | 4 |
Li5Mn5V2O12 (mp-769823) | 0.1845 | 0.067 | 4 |
Li2TiCo2O5 (mp-769646) | 0.1858 | 0.260 | 4 |
Li2MnCrO4 (mp-770856) | 0.1581 | 0.018 | 4 |
Te2Au (mp-1662) | 0.4643 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.2938 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4417 | 0.009 | 2 |
BaO (mp-776658) | 0.5512 | 0.019 | 2 |
Te2Au (mp-567525) | 0.4353 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5033 | 0.139 | 5 |
Sb (mp-632286) | 0.6470 | 0.059 | 1 |
Te (mp-570459) | 0.6043 | 0.044 | 1 |
Te (mp-105) | 0.7117 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv O |
Final Energy/Atom-6.7761 eV |
Corrected Energy-180.9744 eV
Uncorrected energy = -162.6264 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Composition-based energy adjustment (-1.700 eV/atom x 3.0 atoms) = -5.1000 eV
Corrected energy = -180.9744 eV
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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)