Final Magnetic Moment1.997 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-2.291 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.142 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2P2O7 + LiPO3 |
Band Gap3.069 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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 173.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 234.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 234.6 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 297.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 156.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 173.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 234.6 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 173.6 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 99.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 211.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 234.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 173.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 312.8 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 235.5 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 235.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 234.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 297.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 235.5 |
C (mp-66) | <1 1 0> | <1 0 -1> | 198.3 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 297.4 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 297.4 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 156.4 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 99.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 156.4 |
Ni (mp-23) | <1 1 1> | <1 0 -1> | 297.4 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 312.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 234.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 234.6 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 198.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 -1> | 297.4 |
Au (mp-81) | <1 0 0> | <1 0 1> | 173.6 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 99.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 156.4 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 235.5 |
C (mp-48) | <1 1 1> | <1 0 0> | 312.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 312.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 117.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 234.6 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 235.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 312.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 198.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 173.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 235.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 234.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 -1> | 297.4 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 156.4 |
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 |
---|---|---|---|
Fe4(PO4)3 (mp-704185) | 0.5965 | 0.097 | 3 |
CuPO3 (mp-766856) | 0.5252 | 0.090 | 3 |
Tl8Ge5O14 (mp-27271) | 0.5956 | 0.000 | 3 |
Zn3(PO4)2 (mp-557920) | 0.5055 | 0.000 | 3 |
Hg4P2O7 (mp-29710) | 0.5301 | 0.000 | 3 |
LiNi2P3O10 (mp-868004) | 0.4229 | 0.154 | 4 |
LiFe2(PO4)2 (mp-767094) | 0.4570 | 0.512 | 4 |
LiMn2P3O10 (mp-32001) | 0.2300 | 0.046 | 4 |
Li3B(PO4)2 (mp-1020022) | 0.4509 | 0.013 | 4 |
LiCo2P3O10 (mp-585181) | 0.0075 | 0.142 | 4 |
SiO2 (mp-556537) | 0.7065 | 0.246 | 2 |
CeSe2 (mp-1080359) | 0.7301 | 0.507 | 2 |
KLiZnP2O7 (mp-554164) | 0.6153 | 0.000 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.5102 | 0.000 | 5 |
Cs2Li2B2P4O15 (mp-1019606) | 0.6768 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.7331 eV |
Corrected Energy-237.0000 eV
-237.0000 eV = -215.4582 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 7.4960 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)