Final Magnetic Moment4.902 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-2.478 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.108 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. |
Density4.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + SnO2 + Sn5O6 + LiVSnO4 + LiTiVO4 |
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 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 196.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 327.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 327.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 118.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 266.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 122.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 327.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 103.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 122.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 207.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 262.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 207.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 245.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 327.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 327.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 65.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 207.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 327.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 327.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 262.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 295.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 327.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 266.1 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 207.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 207.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 327.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 327.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 236.5 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 266.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 196.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 262.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 131.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 295.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 131.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 65.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 196.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 327.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 327.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 131.0 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 207.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 103.9 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 207.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 262.0 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 103.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 262.0 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 262.0 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 207.7 |
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 |
---|---|---|---|
Li7W5O16 (mp-771579) | 0.3090 | 0.031 | 3 |
Ca(MoO2)2 (mvc-6340) | 0.3651 | 0.185 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.3280 | 0.228 | 3 |
Ca(NiO2)2 (mvc-10075) | 0.3518 | 0.233 | 3 |
Ca(WO2)2 (mvc-10486) | 0.3620 | 0.499 | 3 |
Li7Mn3(WO8)2 (mp-771587) | 0.2359 | 0.107 | 4 |
Li7Fe3(WO8)2 (mp-771510) | 0.2622 | 0.090 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.1985 | 0.040 | 4 |
Li4Mn3V5O16 (mp-773187) | 0.2575 | 0.063 | 4 |
Li7Nb2Fe3O16 (mp-769877) | 0.2228 | 0.111 | 4 |
Si3N4 (mp-641539) | 0.4840 | 0.288 | 2 |
P4Ru (mp-27173) | 0.5359 | 0.000 | 2 |
Ge3N4 (mp-641541) | 0.4665 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.5072 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5082 | 0.227 | 2 |
Li4Ti2Fe3Sn3O16 (mp-775705) | 0.1813 | 0.235 | 5 |
Li4Ti2Mn3Sn3O16 (mp-773970) | 0.1820 | 0.071 | 5 |
Li4Ti2Nb3Fe3O16 (mp-762474) | 0.2031 | 0.072 | 5 |
Li4Mn3Sn2Sb3O16 (mp-775607) | 0.1967 | 0.060 | 5 |
Li4Mn3Nb2Sn3O16 (mp-762659) | 0.1774 | 0.042 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7212 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.7321 | 0.599 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7305 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7345 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7317 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv Sn_d O |
Final Energy/Atom-6.9635 eV |
Corrected Energy-211.2620 eV
-211.2620 eV = -194.9793 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 5.0460 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)