Final Magnetic Moment6.890 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-2.150 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. |
Density4.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.766 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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> | <0 0 1> | 105.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 314.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 224.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 299.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 224.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 299.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 239.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 239.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 314.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 194.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 60.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 224.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 254.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 314.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 194.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 344.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 269.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 314.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 224.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 314.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 299.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 314.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 224.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 239.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 239.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 201.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 164.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 149.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 100.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 194.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 299.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 224.9 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 224.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 329.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 209.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 344.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 284.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 45.0 |
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 |
---|---|---|---|
CsDyS2 (mp-9086) | 0.0696 | 0.002 | 3 |
CsTbS2 (mp-9085) | 0.0478 | 0.002 | 3 |
CsSmS2 (mp-9082) | 0.0619 | 0.000 | 3 |
CsHoS2 (mp-505158) | 0.0913 | 0.003 | 3 |
CsErS2 (mp-561751) | 0.1141 | 0.000 | 3 |
Ag2O (mp-7711) | 0.5286 | 0.120 | 2 |
AlCl3 (mp-25470) | 0.5429 | 0.909 | 2 |
BiSe (mp-27902) | 0.6303 | 0.006 | 2 |
Sb2Te3 (mp-1201) | 0.6099 | 0.000 | 2 |
Ti2O (mp-1215) | 0.5964 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Gd S |
Final Energy/Atom-7.6292 eV |
Corrected Energy-31.5227 eV
Uncorrected energy = -30.5167 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Corrected energy = -31.5227 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)