Final Magnetic Moment2.999 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-2.529 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.151 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + Mn2P2O7 |
Band Gap3.112 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 78.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 235.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 317.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 217.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 136.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 317.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 217.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 72.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 211.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 317.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 211.8 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 144.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 157.0 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 217.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 217.0 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 289.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 78.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 255.6 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 144.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 211.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 255.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 235.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 217.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 226.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 317.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 181.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 317.6 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 -1> | 217.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 157.0 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 144.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 272.2 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 105.9 |
Ni (mp-23) | <1 1 1> | <1 0 -1> | 217.0 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 136.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 317.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 235.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 314.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 144.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 157.0 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 157.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 235.5 |
Au (mp-81) | <1 1 0> | <1 0 0> | 317.6 |
Au (mp-81) | <1 1 1> | <1 0 1> | 211.8 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 136.1 |
C (mp-48) | <1 0 1> | <1 0 0> | 317.6 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 157.0 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 314.0 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 314.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 272.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 -1> | 144.7 |
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 |
---|---|---|---|
CuSiO3 (mp-16053) | 0.5071 | 0.088 | 3 |
AgGeO3 (mp-779664) | 0.6035 | 0.089 | 3 |
CuSiO3 (mp-556982) | 0.7174 | 0.054 | 3 |
P2Pd2O7 (mp-554320) | 0.6359 | 0.013 | 3 |
AgGeO3 (mp-779706) | 0.6299 | 0.093 | 3 |
Li2VP2O7 (mp-773327) | 0.0349 | 0.056 | 4 |
Li2CrP2O7 (mp-540481) | 0.0891 | 0.129 | 4 |
Li2NiP2O7 (mp-585297) | 0.1689 | 0.019 | 4 |
Li2FeP2O7 (mp-540098) | 0.1074 | 0.011 | 4 |
Li2CoP2O7 (mp-540132) | 0.1449 | 0.017 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.8494 eV |
Corrected Energy-177.5791 eV
-177.5791 eV = -164.3853 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3617 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)