Final Magnetic Moment0.002 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-0.432 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. |
Density5.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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) | <1 0 1> | <1 0 0> | 320.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 137.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 295.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 196.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 324.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 194.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 156.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 194.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 156.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 243.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 260.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 194.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 229.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 277.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 364.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 312.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 364.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 194.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 259.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 86.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 64.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 320.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 173.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 312.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 156.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 324.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 194.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 138.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 343.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 312.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 121.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 86.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 191.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 49.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 277.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 329.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 260.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 86.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 191.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 329.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 17.4 |
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 |
---|---|---|---|
Sm(AgGe)2 (mp-972680) | 0.1221 | 0.000 | 3 |
Pr(AlZn)2 (mp-11846) | 0.0741 | 0.000 | 3 |
Ce(AgGe)2 (mp-12063) | 0.0987 | 0.203 | 3 |
Ce(AlZn)2 (mp-3286) | 0.1123 | 0.000 | 3 |
Nd(AgGe)2 (mp-4229) | 0.1227 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6829 | 0.000 | 4 |
NdAl4 (mp-1834) | 0.1666 | 0.058 | 2 |
NaGa4 (mp-454) | 0.0277 | 0.000 | 2 |
PrAl4 (mp-2336) | 0.1768 | 0.037 | 2 |
CeAl4 (mp-2289) | 0.1718 | 0.040 | 2 |
SmAl4 (mp-1891) | 0.1922 | 0.078 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Al Zn |
Final Energy/Atom-3.3775 eV |
Corrected Energy-16.8876 eV
Uncorrected energy = -16.8876 eV
Corrected energy = -16.8876 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)