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-2.163 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density4.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + NiO |
Band Gap2.121 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/c [15] |
Hall-C 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 338.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 265.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 217.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 72.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 217.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 145.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 169.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 48.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 169.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 217.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 272.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 223.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 193.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 169.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 235.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 193.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 217.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 72.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 217.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 226.2 |
KCl (mp-23193) | <1 1 1> | <1 1 -1> | 272.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 96.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 265.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 265.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 48.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 174.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 193.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 217.6 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 262.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 169.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 48.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 169.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 169.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 265.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 145.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 121.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 265.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 362.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 314.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 120.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 262.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 145.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 241.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 290.1 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 217.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 235.3 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 169.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 217.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 272.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 217.6 |
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 |
---|---|---|---|
InCuSe2 (mp-676764) | 0.1527 | 0.204 | 3 |
InAgSe2 (mp-686712) | 0.1409 | 0.112 | 3 |
Li2BiO3 (mp-769002) | 0.1418 | 0.032 | 3 |
LiCo3O4 (mp-771200) | 0.1436 | 0.110 | 3 |
LiMn3O4 (mp-34650) | 0.1532 | 0.020 | 3 |
Li5Ni5(SbO6)2 (mp-770990) | 0.1628 | 0.065 | 4 |
Li2TiCo2O5 (mp-770848) | 0.0644 | 0.060 | 4 |
Li4TiV3O8 (mp-764005) | 0.1648 | 0.021 | 4 |
Li3NbV2O6 (mp-773262) | 0.1595 | 0.091 | 4 |
Li3V(OF)2 (mp-765547) | 0.1481 | 0.153 | 4 |
LiTe3 (mp-27466) | 0.2221 | 0.009 | 2 |
AgBr (mp-570301) | 0.2907 | 0.042 | 2 |
RbN (mp-1066707) | 0.2919 | 1.513 | 2 |
SrN (mp-1078609) | 0.2742 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.1630 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6759 | 0.005 | 5 |
Hg (mp-982872) | 0.3438 | 0.020 | 1 |
Sb (mp-632286) | 0.4067 | 0.059 | 1 |
Se (mp-7755) | 0.3995 | 0.181 | 1 |
Te (mp-10654) | 0.3709 | 0.047 | 1 |
Te (mp-105) | 0.2607 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Ni_pv O |
Final Energy/Atom-6.1808 eV |
Corrected Energy-139.2945 eV
-139.2945 eV = -123.6156 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 7.0229 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)