Final Magnetic Moment1.030 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-0.861 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.196 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. |
Density7.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeSb |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | <1 0 1> | 150.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 215.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 150.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 248.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 150.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 110.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 194.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 107.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 86.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 179.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 172.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 116.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 82.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 172.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 86.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 86.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 175.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 255.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 247.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 96.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 206.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 289.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 316.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 136.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 289.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 332.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 172.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 58.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 178.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 194.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 96.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 247.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 68.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 58.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
42 | 30 | 30 | 0 | 0 | 0 |
30 | 87 | 23 | 0 | 0 | 0 |
30 | 23 | 87 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | -2 | 0 |
0 | 0 | 0 | 0 | 0 | -2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
39.5 | -10.9 | -10.9 | 0 | 0 | 0 |
-10.9 | 15.4 | -0.4 | 0 | 0 | 0 |
-10.9 | -0.4 | 15.4 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | -654.8 | 0 |
0 | 0 | 0 | 0 | 0 | -654.8 |
Shear Modulus GV18 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR-4 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy-26.07 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.2504 | 0.286 | 3 |
RbBi (mp-1066029) | 0.0555 | 0.286 | 2 |
CeBi (mp-635471) | 0.0358 | 0.161 | 2 |
SmAs (mp-1009814) | 0.0427 | 0.448 | 2 |
SmBi (mp-1059552) | 0.0595 | 0.197 | 2 |
TaNi2 (mp-1157) | 0.0199 | 0.003 | 2 |
Si (mp-1056579) | 0.3207 | 0.484 | 1 |
Sc (mp-601273) | 0.2647 | 0.128 | 1 |
Pa (mp-62) | 0.1750 | 0.027 | 1 |
Pr (mp-1056311) | 0.2467 | 0.096 | 1 |
Sn (mp-55) | 0.1327 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Sb |
Final Energy/Atom-5.8921 eV |
Corrected Energy-11.7841 eV
-11.7841 eV = -11.7841 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)