Final Magnetic Moment7.015 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.341 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density4.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(NiO2)2 + NiO + Li2MnO3 |
Band Gap0.464 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] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 1 0> | 197.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 214.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 128.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 331.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 302.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 342.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 331.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 151.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 289.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 128.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 300.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 342.9 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 331.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 302.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 254.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 342.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 214.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 300.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 201.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 252.4 |
BN (mp-984) | <1 0 0> | <0 1 1> | 331.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 198.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 128.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 151.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 254.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 342.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 342.9 |
Al (mp-134) | <1 1 0> | <0 1 1> | 331.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 300.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 128.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 42.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 342.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 331.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 252.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 257.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 331.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 128.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 289.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 214.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 252.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 331.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 302.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 197.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 214.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 151.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 289.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 252.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 42.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 85.7 |
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 |
---|---|---|---|
Li2Cr3O6 (mp-771534) | 0.2880 | 0.098 | 3 |
Li5Fe5O12 (mp-771687) | 0.2734 | 0.092 | 3 |
Li2Mn3O6 (mp-773276) | 0.3423 | 0.098 | 3 |
Li2(NiO2)3 (mp-773252) | 0.1912 | 0.241 | 3 |
TlIn5S7 (mp-562480) | 0.5314 | 0.000 | 3 |
Li4FeNi5O12 (mp-771577) | 0.1134 | 0.134 | 4 |
Li4TiFe5O12 (mp-770656) | 0.1895 | 0.113 | 4 |
Li4Fe5CoO12 (mp-769792) | 0.1490 | 0.107 | 4 |
Li4CoNi5O12 (mp-772703) | 0.1629 | 0.063 | 4 |
Li4MnFe5O12 (mp-771089) | 0.1848 | 0.113 | 4 |
Tl4O3 (mp-27684) | 0.7371 | 0.000 | 2 |
In6Se7 (mp-567596) | 0.5865 | 0.042 | 2 |
In6S7 (mp-555853) | 0.5335 | 0.008 | 2 |
Li4Ti4V4NiO18 (mp-769451) | 0.6161 | 0.082 | 5 |
Li4Ti4MnCr4O18 (mp-769442) | 0.5902 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.6060 | 0.092 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.6116 | 0.087 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.6078 | 0.217 | 5 |
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-5.1656 eV |
Corrected Energy-134.5711 eV
-134.5711 eV = -113.6428 eV (uncorrected energy) - 12.5009 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)