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-2.614 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaNiP2O7 |
Band Gap4.009 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 1 0> | <1 0 0> | 238.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 238.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 296.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 152.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 304.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 76.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 173.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 318.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 238.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 296.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 177.6 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 289.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 254.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 318.1 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 152.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 238.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 238.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 318.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 159.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 304.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 238.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 76.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 159.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 304.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 254.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 177.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 236.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 238.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 296.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 -1> | 289.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 238.7 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 296.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 296.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 296.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.9 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 238.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 296.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 236.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 228.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 -1> | 289.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 304.7 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 99.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 318.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 159.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 76.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 318.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 318.1 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 177.6 |
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 |
---|---|---|---|
Co6P7O24 (mp-705347) | 0.5127 | 0.001 | 3 |
Mn6P7O24 (mp-704266) | 0.4915 | 0.003 | 3 |
V6P7O24 (mp-32423) | 0.4266 | 0.036 | 3 |
CdSiO3 (mp-560560) | 0.5041 | 0.000 | 3 |
Cr6P7O24 (mp-705405) | 0.5025 | 0.021 | 3 |
Li2Fe3(P2O7)2 (mp-762549) | 0.3940 | 0.026 | 4 |
Li2V3(P2O7)2 (mp-763475) | 0.3998 | 0.042 | 4 |
CaCuP2O7 (mvc-1072) | 0.3782 | 0.044 | 4 |
CaCoP2O7 (mvc-1301) | 0.1140 | 0.022 | 4 |
CaFeP2O7 (mvc-1360) | 0.1943 | 0.185 | 4 |
Li7FeCo3(PO4)6 (mp-780179) | 0.5066 | 0.127 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.5397 | 1.539 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.4434 | 0.058 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.4381 | 0.030 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.5395 | 0.030 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.6849 | 0.046 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6611 | 0.020 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6766 | 1.367 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6508 | 0.072 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6825 | 0.081 | 6 |
Na2Ca4ZrNbSi4O17F (mp-6903) | 0.7066 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6839 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ni_pv P O |
Final Energy/Atom-6.8113 eV |
Corrected Energy-328.0193 eV
-328.0193 eV = -299.6992 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.6560 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)