Final Magnetic Moment0.004 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-1.937 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.007 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 328.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 224.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 134.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 224.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 287.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 313.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 224.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 162.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 234.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 134.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 216.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 324.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 288.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 108.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 287.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 252.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 90.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 126.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 313.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 306.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 205.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 205.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 234.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 205.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 269.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 324.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 144.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 205.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 324.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 90.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 89.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 134.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 144.2 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 303.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 324.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 378.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 224.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 216.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 270.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 216.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsMnAs (mp-505016) | 0.5139 | 0.012 | 3 |
YbBrO (mp-601693) | 0.5605 | 0.220 | 3 |
RbMnP (mp-981536) | 0.5563 | 0.000 | 3 |
CaHBr (mp-24422) | 0.5587 | 0.000 | 3 |
PbIF (mp-22969) | 0.5624 | 0.021 | 3 |
ErZnAsO (mp-983603) | 0.0652 | 0.000 | 4 |
NdCuTeO (mp-974307) | 0.0727 | 0.021 | 4 |
PrZnSbO (mp-975646) | 0.0468 | 0.000 | 4 |
YZnAsO (mp-546011) | 0.0347 | 0.000 | 4 |
GdFeAsO (mp-1078679) | 0.0715 | 0.183 | 4 |
ZnSe (mp-569679) | 0.5129 | 0.160 | 2 |
CoSe (mp-604908) | 0.4653 | 0.013 | 2 |
FeSe (mp-20311) | 0.4445 | 0.000 | 2 |
CuI (mp-22863) | 0.4810 | 0.013 | 2 |
CuBr (mp-22917) | 0.4987 | 0.002 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.3656 | 0.161 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.3594 | 0.099 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.2442 | 0.208 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.3248 | 0.170 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.2728 | 0.154 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Zn Sb O |
Final Energy/Atom-5.5800 eV |
Corrected Energy-46.3977 eV
Uncorrected energy = -44.6397 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV
Corrected energy = -46.3977 eV
|
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)