Final Magnetic Moment0.000 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-2.764 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density2.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Mn2SiO4 |
Band Gap3.388 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 293.1 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 195.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 293.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 241.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 250.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 241.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 195.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 160.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 293.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.7 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 195.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 195.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 92.4 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 158.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 293.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 160.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 92.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 143.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 92.4 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 195.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 97.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 277.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 277.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 160.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 0 -1> | 195.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 160.7 |
C (mp-66) | <1 1 1> | <1 0 -1> | 195.4 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 293.1 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 250.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 241.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 -1> | 158.6 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 92.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 160.7 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 143.0 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 92.4 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 250.0 |
PbS (mp-21276) | <1 1 1> | <1 0 -1> | 195.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 241.1 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 250.0 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 293.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 184.8 |
Ni (mp-23) | <1 1 1> | <1 0 -1> | 195.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 160.7 |
PbSe (mp-2201) | <1 1 1> | <1 0 -1> | 195.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 241.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 241.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 241.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 160.7 |
CdSe (mp-2691) | <1 1 1> | <1 0 -1> | 195.4 |
C (mp-48) | <0 0 1> | <1 0 -1> | 195.4 |
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 |
---|---|---|---|
LiPO3 (mp-557189) | 0.4524 | 0.001 | 3 |
Zn3(PO4)2 (mp-557920) | 0.4727 | 0.000 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.4956 | 0.104 | 3 |
Li4P2O7 (mp-1020666) | 0.5722 | 0.620 | 3 |
Cu5(Si2O7)2 (mp-25205) | 0.5681 | 0.115 | 3 |
Li2Co2(SiO3)3 (mp-763399) | 0.2055 | 0.069 | 4 |
Li2Ni(PO4)2 (mp-705031) | 0.2592 | 0.196 | 4 |
Li2Fe2(SiO3)3 (mp-762535) | 0.1810 | 0.516 | 4 |
Li3Fe(PO4)2 (mp-764138) | 0.3523 | 0.180 | 4 |
Li2Co(PO4)2 (mp-585191) | 0.3519 | 0.099 | 4 |
CeSe2 (mp-1080359) | 0.6340 | 0.507 | 2 |
KLiZnP2O7 (mp-554164) | 0.5782 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.7225 | 0.003 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.6538 | 0.000 | 5 |
Cs2Li2B2P4O15 (mp-1019606) | 0.6620 | 0.000 | 5 |
LiB3P(HO3)3 (mp-850414) | 0.7234 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Si O |
Final Energy/Atom-7.3435 eV |
Corrected Energy-508.7158 eV
-508.7158 eV = -469.9866 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 13.4468 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)