Final Magnetic Moment16.000 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-2.281 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density4.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnVO4 + MnSnO3 + Li3VO4 + SnO2 + V2O3 |
Band Gap0.774 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <0 1 0> | 174.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 218.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 249.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 270.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 233.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 291.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 101.0 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 134.8 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 269.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 270.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 174.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 280.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 280.8 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 202.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 291.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 233.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 58.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 233.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 291.2 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 202.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 296.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 296.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 156.0 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 213.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 58.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 343.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 291.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 312.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 280.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 174.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 280.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 174.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 156.0 |
BN (mp-984) | <1 0 1> | <1 0 1> | 202.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 233.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 249.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 -1 0> | 299.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 233.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 218.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 -1 0> | 299.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 291.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 233.0 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 291.2 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 233.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 280.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 236.8 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 249.6 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1967 | 0.074 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2213 | 0.235 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2329 | 0.222 | 3 |
TiZn2O4 (mp-532524) | 0.2141 | 0.034 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2084 | 0.009 | 3 |
Li4Fe3Ni5O16 (mp-773324) | 0.1732 | 0.115 | 4 |
Li2Mn3SnO8 (mp-772578) | 0.1178 | 0.004 | 4 |
Li2FeCo3O8 (mp-761763) | 0.1809 | 0.039 | 4 |
Li4Co3Sn5O16 (mp-772511) | 0.1556 | 0.027 | 4 |
Li4Mn5Sn3O16 (mp-771907) | 0.1444 | 0.057 | 4 |
Fe3O4 (mp-715491) | 0.3700 | 0.015 | 2 |
Si3N4 (mp-641539) | 0.3622 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3446 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.3797 | 0.072 | 2 |
Fe3O4 (mp-650112) | 0.3435 | 0.057 | 2 |
Li4Mn3Fe2Ni3O16 (mp-763223) | 0.1498 | 0.052 | 5 |
Li4Nb2Co3Ni3O16 (mp-762164) | 0.1498 | 0.070 | 5 |
Li4Fe2Co3Cu3O16 (mp-767234) | 0.1489 | 0.056 | 5 |
Li4Ti3Fe3(SbO8)2 (mp-865132) | 0.1392 | 0.048 | 5 |
Li4Mn3Fe2Cu3O16 (mp-779210) | 0.1445 | 0.045 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6935 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7016 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7077 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7083 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7044 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv Sn_d O |
Final Energy/Atom-6.8610 eV |
Corrected Energy-213.4335 eV
-213.4335 eV = -192.1084 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.0886 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)