Final Magnetic Moment4.001 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-2.681 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density3.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaV2O4 |
Band Gap1.322 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 MauguinCm [8] |
HallC 2y |
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> | <0 0 1> | 206.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 288.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 181.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 167.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 118.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 167.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 288.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 181.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 167.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 288.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 275.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 137.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 193.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 288.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 96.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 137.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 192.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 167.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 96.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 137.6 |
BN (mp-984) | <1 0 0> | <1 1 0> | 193.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 137.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 167.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 96.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 68.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 181.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 96.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 96.2 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 167.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 275.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 206.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 167.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 275.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 181.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 288.5 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 181.1 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 137.6 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 137.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 137.6 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 275.2 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 181.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 118.8 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 167.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 237.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 167.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 206.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 206.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 192.3 |
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 |
---|---|---|---|
Al2NiO4 (mp-699371) | 0.1933 | 0.004 | 3 |
Ca(AgO2)2 (mvc-4859) | 0.1874 | 0.227 | 3 |
Ca(FeO2)2 (mvc-6872) | 0.1390 | 0.100 | 3 |
Al2NiO4 (mvc-16266) | 0.1895 | 0.005 | 3 |
Al2NiO4 (mp-34234) | 0.1923 | 0.005 | 3 |
Li2Fe3NiO8 (mp-774943) | 0.2175 | 0.089 | 4 |
Li5Mn2Fe17O32 (mp-777733) | 0.2238 | 0.044 | 4 |
Li2Mn5(FeO6)2 (mp-769550) | 0.2066 | 0.027 | 4 |
Li3V3O5F3 (mp-765861) | 0.2067 | 0.076 | 4 |
Li2V3FeO8 (mp-776146) | 0.2203 | 0.011 | 4 |
Fe3O4 (mp-715491) | 0.3134 | 0.020 | 2 |
Fe3O4 (mp-542433) | 0.3387 | 0.034 | 2 |
Fe3O4 (mp-650112) | 0.2879 | 0.041 | 2 |
Fe3O4 (mp-31770) | 0.3368 | 0.020 | 2 |
Fe3O4 (mp-716052) | 0.3526 | 0.016 | 2 |
Li4Co3Ni3(TeO8)2 (mp-762071) | 0.2170 | 0.021 | 5 |
Li4Mn3Ni3(TeO8)2 (mp-770951) | 0.2214 | 0.001 | 5 |
Li4Cr3Co3(TeO8)2 (mp-775136) | 0.2344 | 0.035 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.2237 | 0.054 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.2310 | 0.053 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6228 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6068 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6180 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6250 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6196 | 0.012 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ca_sv V_pv O |
Final Energy/Atom-7.5045 eV |
Corrected Energy-352.2275 eV
-352.2275 eV = -315.1885 eV (uncorrected energy) - 20.1840 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)