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-1.074 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. |
Density16.65 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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.
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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> | 101.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 293.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 248.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 101.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 234.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 58.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 83.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 293.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 293.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 293.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 176.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 117.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 83.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 293.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 58.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 248.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 83.0 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 101.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 58.7 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 293.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 58.7 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 83.0 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 101.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 293.4 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 176.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 248.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 248.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 293.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 166.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 248.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 117.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 166.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 248.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 166.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 166.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 248.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 176.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 293.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 293.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 166.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 293.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 293.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 248.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 248.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 58.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 83.0 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 293.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 166.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 293.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
195 | 106 | 106 | 0 | 0 | 0 |
106 | 195 | 106 | 0 | 0 | 0 |
106 | 106 | 195 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.3 | -2.9 | -2.9 | 0 | 0 | 0 |
-2.9 | 8.3 | -2.9 | 0 | 0 | 0 |
-2.9 | -2.9 | 8.3 | 0 | 0 | 0 |
0 | 0 | 0 | 13.5 | 0 | 0 |
0 | 0 | 0 | 0 | 13.5 | 0 |
0 | 0 | 0 | 0 | 0 | 13.5 |
Shear Modulus GV62 GPa |
Bulk Modulus KV136 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR136 GPa |
Shear Modulus GVRH60 GPa |
Bulk Modulus KVRH136 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
YbAl2 (mp-969) | 0.0000 | 0.000 | 2 |
ScAl2 (mp-813) | 0.0000 | 0.000 | 2 |
SmMg2 (mp-529) | 0.0000 | 0.004 | 2 |
CeIr2 (mp-582) | 0.0000 | 0.000 | 2 |
ErRh2 (mp-1762) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Pt |
Final Energy/Atom-5.6345 eV |
Corrected Energy-33.8068 eV
-33.8068 eV = -33.8068 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)