Final Magnetic Moment5.000 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-1.561 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density4.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi19Ni23O42 + Mg3NiO4 + NiO |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 208.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 268.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 328.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 89.5 |
BN (mp-984) | <0 0 1> | <1 0 1> | 268.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 208.9 |
BN (mp-984) | <1 1 0> | <1 0 1> | 268.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 89.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 146.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 253.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 268.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 149.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 119.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 328.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 268.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 358.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 208.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 238.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 268.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 298.5 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 238.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 208.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 208.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 168.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 89.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 119.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 168.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 119.4 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 89.5 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 179.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 29.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 328.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 268.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 268.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 253.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 238.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 208.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 208.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 149.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 146.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 89.5 |
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 |
---|---|---|---|
Li2RuO3 (mp-556988) | 0.0969 | 0.000 | 3 |
Li2RuO3 (mp-4630) | 0.1115 | 0.000 | 3 |
NaEuS2 (mp-1007910) | 0.1342 | 0.000 | 3 |
Li3Cu5O8 (mp-771644) | 0.0535 | 0.079 | 3 |
Mg2Ta3N5 (mp-37550) | 0.1335 | 0.092 | 3 |
Li3V4FeO8 (mp-775775) | 0.0857 | 0.082 | 4 |
Li2NiSnO4 (mp-775035) | 0.0986 | 0.012 | 4 |
Li2TiCrO4 (mp-773295) | 0.0975 | 0.079 | 4 |
Li3Fe4NiO8 (mp-769796) | 0.1016 | 0.040 | 4 |
Li3Fe4CoO8 (mp-769797) | 0.0953 | 0.024 | 4 |
VO (mp-714885) | 0.2452 | 0.025 | 2 |
PbS (mp-1057015) | 0.2489 | 0.001 | 2 |
KN (mp-1064647) | 0.2475 | 1.464 | 2 |
KC (mp-1064814) | 0.2493 | 2.337 | 2 |
Sb2Te3 (mp-1080789) | 0.2143 | 0.128 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7215 | 0.005 | 5 |
Hg (mp-982872) | 0.2591 | 0.020 | 1 |
Se (mp-7755) | 0.2930 | 0.181 | 1 |
Te (mp-10654) | 0.2907 | 0.047 | 1 |
Te (mp-105) | 0.2687 | 0.047 | 1 |
P (mp-53) | 0.3110 | 0.144 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mg_pv Ni_pv O |
Final Energy/Atom-5.0459 eV |
Corrected Energy-95.0085 eV
-95.0085 eV = -80.7342 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 5.6183 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)