Final Magnetic Moment2.000 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-2.230 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiCO3 + Li3PO4 |
Band Gap3.038 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 297.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 246.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 61.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 247.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 185.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 321.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 131.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 178.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 257.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 297.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 321.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 119.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 131.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 238.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 203.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 257.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 297.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 246.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 257.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 178.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 192.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 102.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 297.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 178.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 64.2 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 82.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 178.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 297.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 308.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 192.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 -1> | 192.7 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 257.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 246.7 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 257.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 308.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 178.7 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 205.9 |
Al (mp-134) | <1 0 0> | <1 1 1> | 131.8 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 257.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 64.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 102.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 185.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 178.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 297.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 308.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 297.8 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 192.7 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 192.7 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-779729) | 0.7095 | 0.035 | 3 |
Zn(Bi19O30)2 (mp-773918) | 0.7179 | 0.029 | 3 |
Li3B5(HO5)2 (mp-707105) | 0.6195 | 0.000 | 4 |
NaLiCO3 (mp-559533) | 0.5885 | 0.000 | 4 |
Li4Fe(SiO3)3 (mp-762541) | 0.6294 | 0.081 | 4 |
NaLiCO3 (mp-557375) | 0.5704 | 0.000 | 4 |
NaLiCO3 (mp-556783) | 0.5177 | 0.000 | 4 |
Bi19O30 (mp-773884) | 0.7292 | 0.050 | 2 |
Li3NiPCO7 (mp-861721) | 0.0501 | 0.079 | 5 |
Li3CoPCO7 (mp-767342) | 0.0976 | 0.072 | 5 |
Li3CoPCO7 (mp-767901) | 0.0790 | 0.072 | 5 |
Li3MnPCO7 (mp-767884) | 0.1606 | 0.063 | 5 |
Li3MnPCO7 (mp-767876) | 0.1672 | 0.063 | 5 |
Li12Mn3CrP4(CO7)4 (mp-767734) | 0.3633 | 0.056 | 6 |
Li6MnCrP2(CO7)2 (mp-767287) | 0.3521 | 0.062 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773931) | 0.3916 | 0.048 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773772) | 0.3740 | 0.047 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P C O |
Final Energy/Atom-6.3608 eV |
Corrected Energy-359.0834 eV
-359.0834 eV = -330.7633 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)