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-1.921 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. |
Density5.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiO + Li2SnO3 |
Band Gap2.168 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 MauguinP2/m [10] |
Hall-P 2y |
Point Group2/m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 242.7 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 148.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 150.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 169.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 224.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 192.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 161.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 150.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 113.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 244.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 185.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 256.7 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 169.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 233.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 226.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 222.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 275.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 211.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 242.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 275.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 48.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 211.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 146.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 244.3 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 132.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 79.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 91.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 245.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 309.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 290.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 275.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 275.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 185.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 113.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 148.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 111.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 181.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 145.6 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 37.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 51.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 132.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 290.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 275.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 224.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 150.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 207.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 259.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 181.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 145.6 |
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 |
---|---|---|---|
LiMn2O3 (mp-770537) | 0.1238 | 0.028 | 3 |
Li2RuO3 (mp-556988) | 0.1142 | 0.000 | 3 |
Li3Cu5O8 (mp-771644) | 0.1022 | 0.079 | 3 |
AgBiTe2 (mp-29656) | 0.1220 | 0.035 | 3 |
LiMn3O4 (mp-34650) | 0.1119 | 0.020 | 3 |
Li3V4FeO8 (mp-775775) | 0.0817 | 0.082 | 4 |
Li3Fe(CuO3)2 (mp-770093) | 0.0952 | 0.049 | 4 |
Li2FeCuO4 (mp-773313) | 0.0873 | 0.043 | 4 |
Li2TiCrO4 (mp-773295) | 0.0961 | 0.079 | 4 |
Li3Fe4CoO8 (mp-769797) | 0.0937 | 0.024 | 4 |
VO (mp-714885) | 0.2282 | 0.025 | 2 |
PbS (mp-1057015) | 0.2245 | 0.001 | 2 |
In2Se3 (mp-20830) | 0.2277 | 0.530 | 2 |
SrN (mp-1078609) | 0.2211 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.1679 | 0.128 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7103 | 0.005 | 5 |
Hg (mp-982872) | 0.2517 | 0.020 | 1 |
Se (mp-7755) | 0.2945 | 0.181 | 1 |
Te (mp-10654) | 0.2862 | 0.047 | 1 |
Te (mp-105) | 0.2372 | 0.047 | 1 |
P (mp-53) | 0.3145 | 0.144 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv Sn_d O |
Final Energy/Atom-5.4745 eV |
Corrected Energy-195.0771 eV
-195.0771 eV = -175.1844 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.6560 eV (MP Advanced 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)