Final Magnetic Moment11.002 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-1.789 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi19Ni23O42 + Li2MnO3 + NiO |
Band Gap0.182 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 183.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 -1> | 214.3 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 183.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 75.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 252.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 220.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 151.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 247.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 151.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 230.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 146.9 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 160.7 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 346.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 151.4 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 135.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 75.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 176.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 151.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 110.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 115.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 36.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 325.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 110.0 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 160.7 |
KCl (mp-23193) | <1 1 0> | <1 -1 0> | 180.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 216.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 302.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 264.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 113.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 302.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 135.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 264.9 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 264.9 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 183.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 230.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 146.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 302.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 189.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 113.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 113.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 151.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 264.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 176.5 |
Te2W (mp-22693) | <1 0 0> | <1 -1 1> | 99.0 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 256.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 126.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 340.6 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 256.6 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 220.0 |
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 |
---|---|---|---|
Li4NpO5 (mp-9159) | 0.1588 | 0.000 | 3 |
Li4Ni5O9 (mp-767950) | 0.1542 | 0.051 | 3 |
Li19Ni23O42 (mp-698842) | 0.1217 | 0.000 | 3 |
Li5Ni7O12 (mp-771626) | 0.1064 | 0.015 | 3 |
Li13Ni15O28 (mp-769435) | 0.1237 | 0.005 | 3 |
Li5V5(FeO6)2 (mp-773995) | 0.1378 | 0.051 | 4 |
Li5V5(NiO6)2 (mp-775091) | 0.1359 | 0.091 | 4 |
Li5Mn5(NiO6)2 (mp-774245) | 0.1052 | 0.028 | 4 |
Li5V5(CoO6)2 (mp-774094) | 0.1383 | 0.372 | 4 |
Li5Co2Ni3O10 (mp-773251) | 0.1371 | 0.011 | 4 |
Te2Au (mp-1662) | 0.3762 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3769 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.2633 | 0.009 | 2 |
Sb2Te3 (mp-1080789) | 0.3987 | 0.129 | 2 |
Te2Au (mp-567525) | 0.4010 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4618 | 0.139 | 5 |
Hg (mp-982872) | 0.6119 | 0.020 | 1 |
Sb (mp-632286) | 0.4745 | 0.059 | 1 |
Bi (mp-23152) | 0.6554 | 0.000 | 1 |
Te (mp-570459) | 0.5026 | 0.044 | 1 |
Te (mp-105) | 0.5094 | 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-5.6794 eV |
Corrected Energy-130.4638 eV
-130.4638 eV = -113.5872 eV (uncorrected energy) - 9.8537 eV (MP Advanced Correction) - 7.0229 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)