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 OrderingNM |
Formation Energy / Atom-2.499 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density2.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi5AlO4 |
Band Gap5.092 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | 178.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 204.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 121.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 148.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 206.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 203.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 236.8 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 297.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 118.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 255.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 165.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 339.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 206.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 211.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 148.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 178.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 339.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 272.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 333.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 169.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 327.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 254.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 208.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 177.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 165.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 339.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 254.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 118.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 165.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 206.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 296.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 84.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 254.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 237.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 307.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 102.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 297.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 89.2 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 102.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 101.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 288.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 211.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 60.5 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 297.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 333.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 206.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 204.7 |
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 |
---|---|---|---|
Na5CuO4 (mp-754584) | 0.2834 | 0.134 | 3 |
Li5ReN4 (mp-3838) | 0.0989 | 0.000 | 3 |
Na5GdO4 (mp-755832) | 0.1822 | 0.040 | 3 |
Li5OsN4 (mp-1029448) | 0.1224 | 0.000 | 3 |
Na5InO4 (mp-8840) | 0.1243 | 0.005 | 3 |
LiNbZnO4 (mp-6146) | 0.5959 | 0.003 | 4 |
LiCuTeO4 (mp-755347) | 0.5928 | 0.069 | 4 |
LiMnVO4 (mp-774424) | 0.5617 | 0.061 | 4 |
LiMnNbO4 (mp-772258) | 0.5668 | 0.000 | 4 |
LiNbFeO4 (mp-771803) | 0.5590 | 0.232 | 4 |
U2N3 (mp-22387) | 0.6248 | 0.006 | 2 |
NiS2 (mp-850068) | 0.6017 | 0.097 | 2 |
Mg3P2 (mp-2514) | 0.6578 | 0.000 | 2 |
Mg3As2 (mp-1990) | 0.6316 | 0.000 | 2 |
Be3N2 (mp-18337) | 0.6315 | 0.000 | 2 |
Li2CrPO4F (mp-763748) | 0.7139 | 0.175 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.7492 | 0.088 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al O |
Final Energy/Atom-5.5263 eV |
Corrected Energy-116.1446 eV
-116.1446 eV = -110.5263 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)