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 OrderingNM |
Formation Energy / Atom-2.365 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoPO4 + LiPO3 |
Band Gap1.723 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 216.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 312.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 234.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 156.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 234.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 234.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 216.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 312.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 234.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 312.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 234.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 234.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 234.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 234.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 312.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 216.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 234.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 218.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 156.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 234.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 216.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 156.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 234.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 312.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 234.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 234.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 143.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 156.3 |
C (mp-48) | <1 0 1> | <1 0 -1> | 218.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 234.4 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 234.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 312.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 216.9 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 312.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 216.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 312.6 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 162.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 216.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 196.0 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 156.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 234.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 156.3 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 312.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 312.6 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 234.4 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 234.4 |
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 |
---|---|---|---|
Fe7(P2O7)4 (mp-650224) | 0.4715 | 0.007 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.3324 | 0.019 | 3 |
Ni6P7O24 (mp-504372) | 0.4204 | 0.009 | 3 |
Mn7(PO4)6 (mp-770696) | 0.4479 | 0.010 | 3 |
Cr4Si4O13 (mp-768078) | 0.4471 | 0.139 | 3 |
LiVP2O7 (mp-540182) | 0.2514 | 0.038 | 4 |
LiCrP2O7 (mp-31670) | 0.2259 | 0.005 | 4 |
LiMnP2O7 (mp-31924) | 0.2981 | 0.117 | 4 |
LiNiP2O7 (mp-32374) | 0.2067 | 0.075 | 4 |
LiFeP2O7 (mp-697764) | 0.2330 | 0.194 | 4 |
Li3MnV(P2O7)2 (mp-850951) | 0.5576 | 0.000 | 5 |
LiCoPO4F (mp-25487) | 0.5679 | 0.012 | 5 |
LiMnPO4F (mp-25552) | 0.5251 | 0.000 | 5 |
LiNiPO4F (mp-504104) | 0.5356 | 0.099 | 5 |
LiCuPO4F (mp-25405) | 0.4729 | 0.045 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.5491 | 0.186 | 6 |
LiMnVP2(O4F)2 (mp-778336) | 0.5109 | 0.002 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.5119 | 0.028 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.5431 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.5521 | 0.139 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7132 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.7008 eV |
Corrected Energy-321.9935 eV
-321.9935 eV = -294.8333 eV (uncorrected energy) - 19.6641 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)