Final Magnetic Moment15.048 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-2.282 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO3 + V4Cr2O13 + Li2CrO4 + Li3VO4 |
Band Gap0.047 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 155.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 196.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 86.6 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 259.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 196.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 206.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 176.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 310.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 196.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 206.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 155.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 258.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 201.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 259.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 176.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 258.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 258.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 206.9 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 201.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 258.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 176.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 258.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 259.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 155.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 155.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 258.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 196.2 |
Al (mp-134) | <1 1 1> | <0 1 1> | 201.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 86.6 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 259.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 206.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 310.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 100.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 258.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 259.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 310.4 |
C (mp-66) | <1 1 0> | <0 1 1> | 201.4 |
C (mp-66) | <1 1 1> | <0 1 0> | 86.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 51.7 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 259.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 258.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 258.6 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 259.9 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 259.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 258.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 51.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 258.6 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 86.6 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 259.9 |
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 |
---|---|---|---|
Li9V19O48 (mp-777033) | 0.2035 | 0.102 | 3 |
Li9Cr19O48 (mp-851274) | 0.2214 | 0.074 | 3 |
MnVO4 (mp-771856) | 0.4735 | 0.078 | 3 |
Li9Cr19O48 (mp-853223) | 0.2474 | 0.063 | 3 |
Mg2V2O7 (mp-566195) | 0.5185 | 0.001 | 3 |
Li9V12Fe7O48 (mp-850893) | 0.1669 | 0.064 | 4 |
Li9Mn7V12O48 (mp-772658) | 0.1651 | 0.165 | 4 |
Li9V12Cr7O48 (mp-772560) | 0.1297 | 0.063 | 4 |
Li9V12Fe7O48 (mp-770674) | 0.2122 | 0.064 | 4 |
Li9Mn7V12O48 (mp-851270) | 0.1305 | 0.059 | 4 |
CrO2 (mvc-11581) | 0.7023 | 0.166 | 2 |
VO2 (mp-777469) | 0.6560 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6215 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6470 | 0.281 | 2 |
LiFeSO4F (mp-943492) | 0.4703 | 0.007 | 5 |
LiMnSO4F (mp-942702) | 0.4876 | 0.012 | 5 |
LiCoSO4F (mp-942701) | 0.4703 | 0.006 | 5 |
LiNiSO4F (mp-942700) | 0.4408 | 0.001 | 5 |
LiAlPO4F (mp-41795) | 0.5328 | 0.009 | 5 |
LiVCrP2(HO5)2 (mp-765078) | 0.7438 | 0.124 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7148 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv O |
Final Energy/Atom-7.0617 eV |
Corrected Energy-604.6778 eV
-604.6778 eV = -536.6928 eV (uncorrected energy) - 34.2750 eV (MP Advanced Correction) - 33.7099 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)