Final Magnetic Moment6.000 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-1.668 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density5.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(NiO2)2 + NiO + SnO2 + Li2SnO3 |
Band Gap0.064 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 159.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 245.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 197.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 165.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 245.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 266.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 321.3 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 247.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 212.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 147.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 343.4 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 -1> | 164.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 192.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 227.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 212.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 192.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 321.3 |
GaAs (mp-2534) | <1 0 0> | <1 -1 -1> | 164.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 192.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 257.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 319.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 296.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 248.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 321.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 192.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 319.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 165.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 159.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 227.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 245.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 196.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 266.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 321.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 266.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 192.8 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 227.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 266.2 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 0> | 157.6 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 1> | 212.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 266.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.9 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 303.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 192.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 245.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 192.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 159.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 159.7 |
BN (mp-984) | <1 1 0> | <0 1 1> | 303.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 106.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 0> | 236.4 |
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 |
---|---|---|---|
Li4(FeO2)5 (mp-762455) | 0.2225 | 0.198 | 3 |
Li8Mn2O9 (mp-773635) | 0.2505 | 0.171 | 3 |
Li4V5O10 (mp-762292) | 0.1872 | 0.048 | 3 |
Li8Nb2S9 (mp-769036) | 0.2614 | 0.040 | 3 |
Li8V11O22 (mp-768084) | 0.2575 | 0.043 | 3 |
Li4Mn3(FeO5)2 (mp-767670) | 0.2061 | 0.072 | 4 |
Li3Mn2Cr2O8 (mp-851001) | 0.2202 | 0.091 | 4 |
Li4V3(FeO5)2 (mp-763759) | 0.1863 | 0.082 | 4 |
Li4V2Fe3O10 (mp-762757) | 0.2194 | 0.348 | 4 |
Li4Fe2Ni3O10 (mp-767956) | 0.2205 | 0.357 | 4 |
Ni6O7 (mp-767815) | 0.3220 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.3342 | 0.041 | 2 |
Fe10O11 (mp-764330) | 0.3584 | 0.057 | 2 |
Ni6Cl7 (mp-1022720) | 0.3363 | 0.376 | 2 |
Fe10O11 (mp-714908) | 0.3149 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3301 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv Sn_d O |
Final Energy/Atom-5.2978 eV |
Corrected Energy-228.3456 eV
-228.3456 eV = -201.3158 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 12.9840 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)