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-1.354 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. |
Density5.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.072 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 241.2 |
Al (mp-134) | <1 0 0> | <1 0 1> | 196.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 183.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 337.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 337.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 256.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 144.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 183.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 183.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 282.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 196.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 192.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 337.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 337.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 241.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 337.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 183.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 337.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 144.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 241.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 282.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 144.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 211.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 282.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 141.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 241.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 183.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 192.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 337.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.1 |
C (mp-66) | <1 1 1> | <0 1 0> | 192.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 189.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 189.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 337.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 337.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 337.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 183.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 337.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 192.9 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 192.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 282.1 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 241.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 183.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 183.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 183.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 337.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 337.7 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 211.6 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 192.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 144.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Dy_3 Cd Se |
Final Energy/Atom-4.1731 eV |
Corrected Energy-50.0769 eV
-50.0769 eV = -50.0769 eV (uncorrected energy)
|
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)