Final Magnetic Moment6.131 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-2.863 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density4.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNbO3 + Li2Ti3VO8 + TiVO3 + LiNbO2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 317.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 253.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 253.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 253.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 211.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 180.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 263.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 241.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 317.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 253.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 317.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 301.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 317.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 180.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 180.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 253.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 175.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 60.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 301.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 301.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 241.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 301.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 317.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 241.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 211.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 317.2 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 263.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 180.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 180.8 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 241.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 190.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 317.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 126.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 180.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 126.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 63.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 190.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 317.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 253.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 301.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 180.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 180.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 180.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 241.0 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 175.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 253.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca(AgO2)2 (mvc-4859) | 0.2701 | 0.228 | 3 |
LiFe5O8 (mp-706252) | 0.2744 | 0.099 | 3 |
Ca(FeO2)2 (mvc-6872) | 0.2762 | 0.114 | 3 |
Mg(SnO2)2 (mvc-9524) | 0.2603 | 0.270 | 3 |
Zn(SnO2)2 (mvc-9533) | 0.2587 | 0.247 | 3 |
Li4Ti3Mn5O16 (mp-773545) | 0.2124 | 0.045 | 4 |
Li4Ni3Sn5O16 (mp-770127) | 0.2121 | 0.032 | 4 |
Li4Fe5Sn3O16 (mp-769745) | 0.2263 | 0.059 | 4 |
Li4Ti5Nb3O16 (mp-772157) | 0.1874 | 0.112 | 4 |
Li4Mn5Co3O16 (mp-771231) | 0.2308 | 0.039 | 4 |
Ge3N4 (mp-641541) | 0.4116 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.4101 | 0.072 | 2 |
Fe3O4 (mp-650112) | 0.3849 | 0.057 | 2 |
Fe3O4 (mp-715558) | 0.4222 | 0.076 | 2 |
Fe3O4 (mp-715811) | 0.4234 | 0.076 | 2 |
Li4Mn3Cr3(TeO8)2 (mp-775610) | 0.1993 | 0.032 | 5 |
Li4Ti3Mn2Nb3O16 (mp-763979) | 0.1925 | 0.073 | 5 |
Li4Ti3Nb3Cr2O16 (mp-763490) | 0.1426 | 0.093 | 5 |
Li4Ti3Ni3(SnO8)2 (mp-851029) | 0.1761 | 0.032 | 5 |
Li4Ti3Co3(SnO8)2 (mp-777668) | 0.2007 | 0.060 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7393 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7496 | 0.032 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Nb_pv V_pv O |
Final Energy/Atom-8.0183 eV |
Corrected Energy-239.1121 eV
-239.1121 eV = -224.5114 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)
|
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)