Final Magnetic Moment0.169 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.216 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density3.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO3 + MnV2O6 + MnO2 + V2O5 |
Band Gap0.403 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 153.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 256.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 307.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 205.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 175.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 256.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 86.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 256.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 195.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 205.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 153.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 258.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 175.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 258.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 256.5 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 258.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 205.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 307.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 86.3 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 195.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 51.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 256.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 256.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 256.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 256.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 256.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 205.2 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 86.3 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 86.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 205.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 256.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 258.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 195.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 200.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 256.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 175.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 205.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 205.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 153.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 153.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 256.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 153.9 |
Al (mp-134) | <1 0 0> | <1 1 0> | 195.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 205.2 |
Al (mp-134) | <1 1 1> | <0 1 1> | 200.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 100.4 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 258.8 |
C (mp-66) | <1 1 0> | <0 1 1> | 200.8 |
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) | 0.2202 | 0.102 | 3 |
Li9Cr19O48 (mp-851274) | 0.2525 | 0.074 | 3 |
MnVO4 (mp-771856) | 0.5229 | 0.078 | 3 |
Li9Cr19O48 (mp-853223) | 0.3027 | 0.063 | 3 |
V2NiO6 (mp-32382) | 0.5050 | 0.019 | 3 |
Li9V12Fe7O48 (mp-850893) | 0.2116 | 0.064 | 4 |
Li9Mn7V12O48 (mp-772658) | 0.1667 | 0.165 | 4 |
Li9V12Cr7O48 (mp-772575) | 0.1305 | 0.062 | 4 |
Li9V12Cr7O48 (mp-772560) | 0.1300 | 0.063 | 4 |
Li9V12Fe7O48 (mp-770674) | 0.2116 | 0.064 | 4 |
CrO2 (mvc-11581) | 0.7356 | 0.351 | 2 |
VO2 (mp-777469) | 0.6877 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6525 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6739 | 0.387 | 2 |
LiFeSO4F (mp-943492) | 0.4872 | 0.007 | 5 |
LiMnSO4F (mp-942702) | 0.5056 | 0.012 | 5 |
LiCoSO4F (mp-942701) | 0.4893 | 0.006 | 5 |
LiNiSO4F (mp-942700) | 0.4631 | 0.001 | 5 |
LiAlPO4F (mp-41795) | 0.5836 | 0.009 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.7319 | 0.173 | 6 |
LiVCrP2(HO5)2 (mp-765078) | 0.7151 | 0.124 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7282 | 0.000 | 6 |
LiVCrP2(HO5)2 (mp-765067) | 0.7364 | 0.213 | 6 |
LiVCrP2(HO5)2 (mp-765072) | 0.7413 | 0.014 | 6 |
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-6.9633 eV |
Corrected Energy-594.2591 eV
Uncorrected energy = -529.2071 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.668 eV/atom x 7.0 atoms) = -11.6760 eV
Composition-based energy adjustment (-1.700 eV/atom x 12.0 atoms) = -20.4000 eV
Corrected energy = -594.2591 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)