Final Magnetic Moment1.296 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-0.499 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc2Sb + Sc |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 339.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 131.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 231.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 278.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 139.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 244.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 212.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 338.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 169.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 139.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 150.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 62.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 206.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 212.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 282.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 254.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 188.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 296.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 231.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 150.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 150.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 212.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 338.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 263.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 339.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 212.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 169.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 296.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 357.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 231.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 299.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 212.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 301.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 169.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 231.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 225.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 212.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 185.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 56.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 324.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 94.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 150.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
105 | 68 | 35 | 0 | 0 | 0 |
68 | 105 | 35 | 0 | 0 | 0 |
35 | 35 | 124 | 0 | 0 | 0 |
0 | 0 | 0 | 45 | 0 | 0 |
0 | 0 | 0 | 0 | 45 | 0 |
0 | 0 | 0 | 0 | 0 | 67 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17 | -10.5 | -1.8 | 0 | 0 | 0 |
-10.5 | 17 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 9.1 | 0 | 0 | 0 |
0 | 0 | 0 | 22.2 | 0 | 0 |
0 | 0 | 0 | 0 | 22.2 | 0 |
0 | 0 | 0 | 0 | 0 | 14.9 |
Shear Modulus GV44 GPa |
Bulk Modulus KV68 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH68 GPa |
Elastic Anisotropy1.03 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.4432 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.4709 | 0.037 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.7234 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.7186 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.7429 | 0.193 | 4 |
Th3O (mp-979038) | 0.0399 | 1.587 | 2 |
UPb (mp-571407) | 0.0399 | 0.332 | 2 |
Sc3Pb (mp-978531) | 0.0235 | 0.038 | 2 |
Rb3Ac (mp-975055) | 0.0418 | 0.483 | 2 |
Zn3Os (mp-971960) | 0.0078 | 0.109 | 2 |
Na (mp-974920) | 0.5009 | 0.005 | 1 |
Rb (mp-975519) | 0.4276 | 0.017 | 1 |
Ba (mp-1058581) | 0.4050 | 0.019 | 1 |
Tl (mp-151) | 0.5127 | 0.010 | 1 |
In (mp-1055994) | 0.4054 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Sb |
Final Energy/Atom-6.2802 eV |
Corrected Energy-25.1208 eV
-25.1208 eV = -25.1208 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)