Final Magnetic Moment14.999 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-1.650 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density4.97 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 [5] |
HallC 2y |
Point Group2 |
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) | <1 0 0> | <0 0 1> | 177.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 309.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 132.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 333.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 171.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 333.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 309.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 354.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 354.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 324.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 309.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 256.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 256.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 237.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 237.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 333.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 88.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 132.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 132.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 130.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 -1> | 100.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 266.3 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 324.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 221.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 132.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 44.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 194.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 142.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 237.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 206.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 177.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 259.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 256.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 171.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 206.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 190.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 88.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 44.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 309.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 221.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 132.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 171.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 333.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 333.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 259.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 88.5 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 237.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 333.0 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 130.0 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li4Ni7O11 (mp-768091) | 0.1619 | 0.031 | 3 |
Li13Co15O28 (mp-768062) | 0.1653 | 0.115 | 3 |
Li9Fe23O32 (mp-773975) | 0.1496 | 0.036 | 3 |
Li5Mn7O12 (mp-773337) | 0.1501 | 0.042 | 3 |
Li5Fe11O16 (mp-768075) | 0.1634 | 0.020 | 3 |
Li5Ti2V5O12 (mp-775049) | 0.1358 | 0.040 | 4 |
Li4Fe3CoO8 (mp-764207) | 0.1243 | 0.012 | 4 |
Li5Ni5(SnO6)2 (mp-773441) | 0.1324 | 0.015 | 4 |
Li5Cr2Co5O12 (mp-773221) | 0.1207 | 0.250 | 4 |
Li5Fe5(SbO6)2 (mp-771103) | 0.1325 | 0.055 | 4 |
Te2Au (mp-1662) | 0.3659 | 0.018 | 2 |
LiTe3 (mp-27466) | 0.2510 | 0.009 | 2 |
In2Se3 (mp-1068548) | 0.3649 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3596 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3638 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4898 | 0.005 | 5 |
Hg (mp-982872) | 0.5429 | 0.020 | 1 |
Sb (mp-632286) | 0.4945 | 0.059 | 1 |
Te (mp-570459) | 0.5130 | 0.044 | 1 |
Te (mp-10654) | 0.5730 | 0.047 | 1 |
Te (mp-105) | 0.4701 | 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-5.5474 eV |
Corrected Energy-155.7463 eV
-155.7463 eV = -133.1371 eV (uncorrected energy) - 14.1817 eV (MP Advanced Correction) - 8.4275 eV (MP Anion 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)