Final Magnetic Moment10.956 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-2.105 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density5.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiWO4 + V2Ni3O8 + V2WO6 + Li3VO4 + Ni |
Band Gap1.050 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 233.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 115.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 117.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 99.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 262.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 291.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 246.7 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 115.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 308.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 199.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 199.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 308.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 185.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 174.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 174.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 185.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 233.2 |
BN (mp-984) | <1 0 1> | <1 1 1> | 262.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 185.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 308.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 246.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 299.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 246.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 299.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 255.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 308.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 233.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 185.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 299.8 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 231.4 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 234.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 255.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 185.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 174.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 61.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 308.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 234.9 |
C (mp-66) | <1 0 0> | <1 0 1> | 255.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 185.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 115.7 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 170.0 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 262.4 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 299.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 99.9 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 255.0 |
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 |
---|---|---|---|
Li3Fe3O8 (mp-771621) | 0.2482 | 0.145 | 3 |
Li(FeO2)2 (mp-771571) | 0.2149 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.2595 | 0.088 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2736 | 0.009 | 3 |
LiTi2O4 (mp-776170) | 0.2640 | 0.042 | 3 |
Li2NbCr3O8 (mp-762276) | 0.1792 | 0.000 | 4 |
Li2Fe3WO8 (mp-775194) | 0.1108 | 0.324 | 4 |
Li2Ni3WO8 (mp-772370) | 0.1599 | 0.033 | 4 |
Li2TiFe3O8 (mp-772368) | 0.1630 | 0.054 | 4 |
Li2NbV3O8 (mp-777682) | 0.1744 | 0.000 | 4 |
Fe3O4 (mp-715491) | 0.4002 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.4220 | 0.288 | 2 |
Mn3N4 (mp-1080204) | 0.3242 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3335 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3923 | 0.060 | 2 |
Li4Nb2V3Fe3O16 (mp-762676) | 0.1385 | 0.016 | 5 |
Li4Fe3Ni3(WO8)2 (mp-772358) | 0.1142 | 0.042 | 5 |
Li4Nb2V3Cr3O16 (mp-770954) | 0.1323 | 0.007 | 5 |
Li4Cr3Ni3(WO8)2 (mp-761720) | 0.0984 | 0.033 | 5 |
Li4V3Co3(WO8)2 (mp-763152) | 0.0660 | 0.263 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6224 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6112 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6178 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6216 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6170 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV W: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Ni_pv W_pv O |
Final Energy/Atom-6.5990 eV |
Corrected Energy-216.2475 eV
-216.2475 eV = -184.7708 eV (uncorrected energy) - 20.2400 eV (MP Advanced Correction) - 11.2366 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)