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 OrderingAFM |
Formation Energy / Atom-1.713 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density4.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi19Ni23O42 + NiO + Li2MnO3 |
Band Gap0.000 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/m [12] |
Hall-C 2y |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 266.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 136.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 204.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 296.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 204.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 289.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 306.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 310.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 187.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 170.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 153.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 112.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 133.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 221.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 224.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 153.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 357.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 299.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 222.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 289.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 85.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 222.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 187.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 170.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 306.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 153.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 222.3 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 133.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 187.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 170.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 149.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 204.1 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 186.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 204.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 133.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 355.3 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 259.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 119.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 88.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 149.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 323.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 266.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 222.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 261.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 186.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 289.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li13Co15O28 (mp-768062) | 0.2139 | 0.115 | 3 |
Li23Ni17O40 (mp-705828) | 0.2107 | 0.023 | 3 |
LiCoO2 (mp-853240) | 0.2075 | 0.037 | 3 |
Li5Fe11O16 (mp-762692) | 0.2007 | 0.043 | 3 |
Li5Fe11O16 (mp-768075) | 0.2007 | 0.020 | 3 |
Li3Ti(FeO3)2 (mp-775407) | 0.1489 | 0.064 | 4 |
Li3Cr(CoO2)4 (mp-769795) | 0.1687 | 0.128 | 4 |
Li3Ti(NiO3)2 (mp-774353) | 0.1298 | 0.039 | 4 |
Li3Ti(CoO3)2 (mp-771220) | 0.1323 | 0.083 | 4 |
Li2MnCoO4 (mp-765529) | 0.1629 | 0.034 | 4 |
Te2Au (mp-1662) | 0.3486 | 0.018 | 2 |
LiTe3 (mp-27466) | 0.3037 | 0.009 | 2 |
In2Se3 (mp-1068548) | 0.3330 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3487 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3481 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4788 | 0.005 | 5 |
Hg (mp-982872) | 0.5326 | 0.020 | 1 |
Sb (mp-632286) | 0.4607 | 0.059 | 1 |
Te (mp-570459) | 0.4914 | 0.044 | 1 |
Te (mp-10654) | 0.5771 | 0.047 | 1 |
Te (mp-105) | 0.4551 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Ni_pv O |
Final Energy/Atom-5.5395 eV |
Corrected Energy-153.3929 eV
-153.3929 eV = -132.9478 eV (uncorrected energy) - 12.0177 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)
|
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)