Final Magnetic Moment1.000 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-2.573 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.132 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4SiO4 + V3Si + LiVO2 + Li2SiO3 |
Band Gap1.708 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 206.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 283.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 127.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 283.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 286.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 56.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 318.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 151.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 87.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 263.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 318.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 255.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 195.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 350.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 56.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 274.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 227.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 283.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 56.7 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 151.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 175.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 93.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 87.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 325.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 286.9 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 75.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 283.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 283.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 274.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 274.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 318.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 303.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 263.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 263.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 223.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 263.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 274.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 318.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 255.0 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 151.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 255.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 260.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 151.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 195.1 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 195.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 260.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 137.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 280.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 260.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 226.8 |
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 |
---|---|---|---|
Ca4SnS6 (mp-866473) | 0.5404 | 0.146 | 3 |
Li6Si2O7 (mp-27767) | 0.5879 | 0.025 | 3 |
Na6Sn2O7 (mp-773498) | 0.4261 | 0.072 | 3 |
Cu4GeS4 (mp-565590) | 0.5923 | 0.032 | 3 |
Li6Ge2O7 (mp-27968) | 0.5112 | 0.002 | 3 |
Li7VGeO8 (mp-769539) | 0.5373 | 0.019 | 4 |
Li2VSiO4 (mp-767138) | 0.5389 | 0.084 | 4 |
Li3CuSiO4 (mp-758844) | 0.5805 | 0.091 | 4 |
Li2BiBO4 (mp-768731) | 0.6314 | 0.102 | 4 |
Li10Zn3(GeO4)4 (mp-768947) | 0.4413 | 0.013 | 4 |
Sr2AlCr2GaO7 (mvc-312) | 0.7152 | 0.186 | 5 |
Sr2AlV2GaO7 (mvc-350) | 0.7183 | 0.325 | 5 |
Sr2YAlW2O7 (mvc-356) | 0.7132 | 0.551 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.7444 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si O |
Final Energy/Atom-6.3182 eV |
Corrected Energy-229.4179 eV
-229.4179 eV = -214.8172 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 3.3640 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)