Final Magnetic Moment15.001 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-2.379 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density4.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnNbO4 + Li3NbO4 + SnO2 + MnSnO3 |
Band Gap0.969 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> | 203.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 68.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 62.3 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 143.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 109.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 271.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 271.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 185.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 135.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 109.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 271.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 277.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 109.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 218.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 271.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 249.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 249.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 249.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 249.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 187.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 311.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 92.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 62.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 311.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 187.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 218.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 135.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 249.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 109.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 311.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 187.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 135.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 311.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 311.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 249.4 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 128.6 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 92.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 187.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 271.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 277.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 203.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 257.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 271.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 109.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 128.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 109.2 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 218.3 |
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 |
---|---|---|---|
Li7W5O16 (mp-771579) | 0.2906 | 0.058 | 3 |
CaTi2O4 (mvc-5273) | 0.3573 | 0.152 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.3145 | 0.222 | 3 |
Ca(FeO2)2 (mvc-6160) | 0.3183 | 0.119 | 3 |
Ca(NiO2)2 (mvc-10075) | 0.3348 | 0.078 | 3 |
Li7Mn3(WO8)2 (mp-771587) | 0.2131 | 0.077 | 4 |
Li7Fe3(WO8)2 (mp-771510) | 0.2022 | 0.089 | 4 |
Li2Co3WO8 (mp-775180) | 0.2538 | 0.112 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.2232 | 0.040 | 4 |
Li7Nb2Fe3O16 (mp-769877) | 0.2214 | 0.111 | 4 |
Si3N4 (mp-641539) | 0.5294 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.5143 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.5061 | 0.073 | 2 |
Cr3N4 (mp-1014358) | 0.5009 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.5200 | 0.057 | 2 |
Li4Ti2Fe3Sn3O16 (mp-775705) | 0.1710 | 0.053 | 5 |
Li4Ti2V3Sn3O16 (mp-761964) | 0.1774 | 0.062 | 5 |
Li4Nb2Ni3Sn3O16 (mp-763981) | 0.1729 | 0.022 | 5 |
Li4Nb2Fe3Sn3O16 (mp-770744) | 0.1220 | 0.020 | 5 |
Li4Nb2Co3Sn3O16 (mp-771059) | 0.1408 | 0.029 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6873 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.7004 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6987 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7025 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6993 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Nb_pv Sn_d O |
Final Energy/Atom-7.0305 eV |
Corrected Energy-213.1318 eV
-213.1318 eV = -196.8526 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 5.0426 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)