Final Magnetic Moment0.001 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-2.345 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV2O5 + VO2 + Li3VO4 + Fe2O3 |
Band Gap0.000 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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) | <0 0 1> | <1 0 -1> | 271.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 107.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 282.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 271.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 284.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 161.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 169.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 233.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 284.7 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 213.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 271.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 284.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 221.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 233.9 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 213.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 161.0 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 180.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 161.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 271.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 322.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 233.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 161.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 311.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 233.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 282.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 169.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 161.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 311.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 169.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 169.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 233.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 282.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 282.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 339.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 169.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 169.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 226.2 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 180.8 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 233.9 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 214.7 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 213.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 311.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 94.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 268.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 311.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 282.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 284.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 161.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 161.0 |
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 |
---|---|---|---|
Mg17(SiO3)16 (mp-757674) | 0.4949 | 0.112 | 3 |
Li3V5O12 (mp-777675) | 0.2788 | 0.101 | 3 |
MgSiO3 (mp-5026) | 0.4782 | 0.007 | 3 |
CdSiO3 (mp-776023) | 0.4008 | 0.027 | 3 |
NaVO3 (mp-19083) | 0.4922 | 0.000 | 3 |
Li3MnV4O12 (mp-775229) | 0.1368 | 0.170 | 4 |
Li3V4CuO12 (mp-772122) | 0.1479 | 0.040 | 4 |
Li2V5CuO12 (mp-776487) | 0.2098 | 0.178 | 4 |
Li2MnV5O12 (mp-776140) | 0.1826 | 0.305 | 4 |
Li3V4NiO12 (mp-771792) | 0.1046 | 0.115 | 4 |
VO2 (mvc-6918) | 0.7221 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6457 | 0.387 | 2 |
Li2MnV4CuO12 (mp-775648) | 0.1280 | 0.270 | 5 |
Li2V4CrCuO12 (mp-779968) | 0.2058 | 0.099 | 5 |
Li2MnV4NiO12 (mp-862462) | 0.2819 | 0.064 | 5 |
Li2MnV4FeO12 (mp-776234) | 0.2534 | 0.064 | 5 |
Li2MnV4NiO12 (mp-868654) | 0.2819 | 0.064 | 5 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.6492 | 0.029 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6326 | 0.080 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.6434 | 0.025 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6282 | 0.028 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.6433 | 0.034 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Fe_pv O |
Final Energy/Atom-6.9455 eV |
Corrected Energy-313.5954 eV
-313.5954 eV = -277.8184 eV (uncorrected energy) - 18.9220 eV (MP Advanced Correction) - 16.8550 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)