Final Magnetic Moment6.001 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-2.367 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnV2O6 + LiV2O5 + Li3VO4 + Mn2V2O7 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 107.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 283.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 274.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 288.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 169.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 126.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 169.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 234.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 252.6 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 215.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 323.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 234.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 274.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 274.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 234.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 161.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 312.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 274.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 283.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 169.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 161.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 226.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 234.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 161.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 274.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 323.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 283.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 169.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 339.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 169.9 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 234.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 183.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 288.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 169.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 169.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 283.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 312.9 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 215.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 226.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 234.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 226.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 96.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 288.6 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 269.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 283.2 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 215.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 312.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 323.7 |
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) | 0.4422 | 0.112 | 3 |
Li3V5O12 (mp-777675) | 0.3367 | 0.076 | 3 |
MgSiO3 (mp-5026) | 0.4639 | 0.007 | 3 |
CdSiO3 (mp-776023) | 0.3499 | 0.027 | 3 |
MnSiO3 (mp-25041) | 0.4289 | 0.016 | 3 |
Li3V4FeO12 (mp-775471) | 0.1368 | 0.057 | 4 |
Li3V4CuO12 (mp-772122) | 0.2004 | 0.040 | 4 |
Li2MnV5O12 (mp-776140) | 0.2195 | 0.099 | 4 |
Li3V4NiO12 (mp-771792) | 0.2062 | 0.115 | 4 |
LiV(SiO3)2 (mp-19043) | 0.2588 | 0.002 | 4 |
VO2 (mvc-6918) | 0.7310 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6272 | 0.281 | 2 |
Li2MnV4CuO12 (mp-775648) | 0.0791 | 0.270 | 5 |
Li2V4CrCuO12 (mp-779968) | 0.2642 | 0.099 | 5 |
Li2MnV4NiO12 (mp-862462) | 0.2373 | 0.064 | 5 |
Li2MnV4FeO12 (mp-776234) | 0.2101 | 0.064 | 5 |
Li2MnV4NiO12 (mp-868654) | 0.2373 | 0.064 | 5 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.6442 | 0.029 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6139 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6406 | 0.257 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.6391 | 0.025 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5748 | 0.020 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7085 | 0.068 | 7 |
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-7.0550 eV |
Corrected Energy-157.9366 eV
-157.9366 eV = -141.1003 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 8.4089 eV (MP Advanced 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)