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-2.289 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiO + LiF |
Band Gap2.214 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group2/m |
Crystal Systemtetragonal |
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 0 1> | 354.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 224.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 138.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 122.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 164.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 337.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 242.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 172.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 285.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 198.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 250.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 276.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 276.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 181.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 164.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 198.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 216.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 77.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 86.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 95.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 302.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 216.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 285.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 268.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 276.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 172.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 224.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 337.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 319.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 250.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 308.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 129.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 242.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 172.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 216.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiTlO2 (mp-8179) | 0.0929 | 0.035 | 3 |
LiNi9O10 (mp-775737) | 0.1085 | 0.012 | 3 |
LiCo15O16 (mp-766743) | 0.0993 | 0.545 | 3 |
Y4AsSe3 (mp-38494) | 0.0939 | 0.000 | 3 |
Mn9CdO10 (mp-767998) | 0.0910 | 0.034 | 3 |
Li4Ni3O3F4 (mp-765870) | 0.0368 | 0.040 | 4 |
Li2Ni3O3F2 (mp-765534) | 0.0615 | 0.054 | 4 |
Li3Ni4O4F3 (mp-765443) | 0.0342 | 0.046 | 4 |
Li5Ni2O2F5 (mp-765310) | 0.0383 | 0.025 | 4 |
KC (mp-1064300) | 0.1854 | 2.337 | 2 |
KN (mp-1064647) | 0.1868 | 1.464 | 2 |
KC (mp-1064814) | 0.1642 | 2.337 | 2 |
CsI (mp-1078801) | 0.1809 | 0.003 | 2 |
MnO (mp-714882) | 0.1943 | 0.000 | 2 |
Hg (mp-982872) | 0.2251 | 0.020 | 1 |
Se (mp-7755) | 0.2245 | 0.181 | 1 |
K (mp-998881) | 0.2366 | 0.120 | 1 |
Te (mp-10654) | 0.2170 | 0.047 | 1 |
P (mp-53) | 0.2339 | 0.144 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv O F |
Final Energy/Atom-4.8600 eV |
Corrected Energy-108.6650 eV
-108.6650 eV = -97.1999 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 2.8092 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)