Final Magnetic Moment1.001 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-2.505 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.197 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + Li2SiO3 |
Band Gap2.973 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 0 1> | 202.0 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 167.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 202.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 161.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 340.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 97.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 139.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 84.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 154.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 181.2 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 1> | 233.8 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 243.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 209.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 271.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 161.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 194.4 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 278.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 161.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 121.2 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 251.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 161.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 121.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 196.1 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 216.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 278.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 202.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 154.6 |
BN (mp-984) | <0 0 1> | <1 1 0> | 81.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 92.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 203.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 247.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 216.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 224.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 216.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 243.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 145.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 154.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 278.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 167.7 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 226.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 121.2 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 243.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 226.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 216.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 293.5 |
KCl (mp-23193) | <1 1 1> | <1 1 -1> | 278.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 216.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 139.2 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 145.8 |
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 |
---|---|---|---|
Li3TaO4 (mp-3151) | 0.3081 | 0.000 | 3 |
Li3CrO4 (mp-770728) | 0.2588 | 0.068 | 3 |
Na3BiO4 (mp-27345) | 0.2960 | 0.000 | 3 |
Li3TaO4 (mp-558294) | 0.2623 | 0.001 | 3 |
Li4TeO5 (mp-4804) | 0.2533 | 0.000 | 3 |
Li5Ti2Mn3O10 (mp-764051) | 0.3003 | 0.022 | 4 |
Li3VSiO5 (mp-861563) | 0.1668 | 0.147 | 4 |
Li5V3(NiO5)2 (mp-851083) | 0.2647 | 0.139 | 4 |
Li3FeSiO5 (mp-762705) | 0.1441 | 0.232 | 4 |
Li5V3(CoO5)2 (mp-761605) | 0.2155 | 0.127 | 4 |
NaTe3 (mp-28478) | 0.4694 | 0.000 | 2 |
Te2Au (mp-571547) | 0.4830 | 0.010 | 2 |
FeO (mp-756436) | 0.6282 | 0.146 | 2 |
BaO (mp-776658) | 0.5379 | 0.019 | 2 |
Te2Au (mp-567525) | 0.5921 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5415 | 0.139 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Si O |
Final Energy/Atom-6.5071 eV |
Corrected Energy-141.1904 eV
-141.1904 eV = -130.1415 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 4.0260 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)