Final Magnetic Moment0.029 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.221 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.128 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. |
Density4.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSnO3 + Li3NbO4 + LiNbO3 |
Band Gap1.554 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] |
---|---|---|---|
BN (mp-984) | <0 0 1> | <1 0 0> | 247.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 308.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 308.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 247.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 200.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 273.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 61.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 141.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 107.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 66.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 185.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 267.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 267.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 185.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 185.3 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 182.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 273.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 200.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 267.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 267.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 126.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 107.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 215.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 267.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 267.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 107.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 247.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 126.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 107.7 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 215.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 66.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 215.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 66.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 200.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 308.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 91.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 61.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 133.8 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 267.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 253.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 185.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 126.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 107.7 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 215.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 308.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 267.7 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 267.7 |
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) | 0.3132 | 0.031 | 3 |
CaTi2O4 (mvc-4945) | 0.3750 | 0.153 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.3618 | 0.228 | 3 |
Ca(FeO2)2 (mvc-6160) | 0.3206 | 0.544 | 3 |
Ca(NiO2)2 (mvc-10075) | 0.3682 | 0.233 | 3 |
Li7Mn3(WO8)2 (mp-771587) | 0.2529 | 0.107 | 4 |
Li7Fe3(WO8)2 (mp-771510) | 0.2135 | 0.090 | 4 |
Li2Co3WO8 (mp-775180) | 0.2618 | 0.115 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.2593 | 0.040 | 4 |
Li7Nb2Fe3O16 (mp-769877) | 0.2120 | 0.111 | 4 |
Fe3O4 (mp-715491) | 0.5731 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.5721 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.5480 | 0.208 | 2 |
Cr3N4 (mp-1014358) | 0.5657 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.5370 | 0.060 | 2 |
Li4Ti2Fe3Sn3O16 (mp-775705) | 0.2093 | 0.235 | 5 |
Li4Nb2Ni3Sn3O16 (mp-763981) | 0.1223 | 0.092 | 5 |
Li4Ti2Ni3Sb3O16 (mp-853185) | 0.1822 | 0.071 | 5 |
Li4Nb2Co3Sn3O16 (mp-771059) | 0.0709 | 0.026 | 5 |
Li4Mn3Nb2Sn3O16 (mp-762659) | 0.1220 | 0.042 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7338 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.7465 | 0.599 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7472 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7470 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Fe_pv Sn_d O |
Final Energy/Atom-6.6861 eV |
Corrected Energy-206.6463 eV
-206.6463 eV = -187.2106 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.1990 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)