Final Magnetic Moment0.025 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-0.807 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.352 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. |
Density6.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYSb |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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 1 1> | 25.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 143.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 75.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 125.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 25.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 143.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 81.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 200.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 202.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 260.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 184.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 175.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 188.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 86.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 61.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 204.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 159.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 217.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 318.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 163.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 300.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 81.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 143.3 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 125.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 61.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 75.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 61.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 260.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 130.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 275.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 300.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 184.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 217.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 72.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 163.8 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 327.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 184.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 175.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 184.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 326.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 225.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 175.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 286.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 40 | 40 | 0 | 0 | 0 |
40 | 83 | 40 | 0 | 0 | 0 |
40 | 40 | 83 | 0 | 0 | 0 |
0 | 0 | 0 | -50 | 0 | 0 |
0 | 0 | 0 | 0 | -50 | 0 |
0 | 0 | 0 | 0 | 0 | -50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.5 | -5.7 | -5.7 | 0 | 0 | 0 |
-5.7 | 17.5 | -5.7 | 0 | 0 | 0 |
-5.7 | -5.7 | 17.5 | 0 | 0 | 0 |
0 | 0 | 0 | -20.1 | 0 | 0 |
0 | 0 | 0 | 0 | -20.1 | 0 |
0 | 0 | 0 | 0 | 0 | -20.1 |
Shear Modulus GV-21 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR155 GPa |
Bulk Modulus KR54 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH54 GPa |
Elastic Anisotropy-5.68 |
Poisson's Ratio0.06 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyYHg2 (mp-971799) | 0.0000 | 0.009 | 3 |
Si2HgTe (mp-631331) | 0.0000 | 0.716 | 3 |
NpSnRh2 (mp-864834) | 0.0000 | 0.130 | 3 |
TmCdPd2 (mp-865982) | 0.0000 | 0.000 | 3 |
ErSnRu2 (mp-866285) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
CeHg (mp-702) | 0.0000 | 0.000 | 2 |
TmCu (mp-985) | 0.0000 | 0.000 | 2 |
SrCd (mp-30496) | 0.0000 | 0.000 | 2 |
HfIr (mp-1002122) | 0.0000 | 0.042 | 2 |
DyAs (mp-1010161) | 0.0000 | 0.490 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Sb |
Final Energy/Atom-6.1049 eV |
Corrected Energy-12.2099 eV
-12.2099 eV = -12.2099 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)