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-4.238 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. |
Density7.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.099 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 127.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 70.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 155.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 353.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 127.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 322.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 42.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 105.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 210.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 49.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 353.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 155.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 212.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 151.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 198.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 35.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 127.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 173.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 173.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 248.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 142.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 314.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 210.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 212.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 268.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 297.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 183.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 198.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 151.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 105.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 127.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 127.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 322.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 127.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 223.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 173.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 198.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 140.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 257.0 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 189.2 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 264.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 70.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 248.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 173.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 268.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 282.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 264.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 124.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
210 | 87 | 130 | 0 | 0 | 0 |
87 | 210 | 130 | 0 | 0 | 0 |
130 | 130 | 194 | 0 | 0 | 0 |
0 | 0 | 0 | 82 | 0 | 0 |
0 | 0 | 0 | 0 | 82 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.1 | 0 | -5.5 | 0 | 0 | 0 |
0 | 8.1 | -5.5 | 0 | 0 | 0 |
-5.5 | -5.5 | 12.5 | 0 | 0 | 0 |
0 | 0 | 0 | 12.2 | 0 | 0 |
0 | 0 | 0 | 0 | 12.2 | 0 |
0 | 0 | 0 | 0 | 0 | 54.7 |
Shear Modulus GV54 GPa |
Bulk Modulus KV145 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR144 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH145 GPa |
Elastic Anisotropy2.17 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCuPt2 (mp-644280) | 0.1230 | 0.000 | 3 |
MnSbRh2 (mp-571163) | 0.0269 | 0.454 | 3 |
CoSnRh2 (mp-1018085) | 0.0000 | 0.060 | 3 |
CrSnRh2 (mp-1018066) | 0.1263 | 0.176 | 3 |
AlCuPt2 (mp-12550) | 0.0503 | 0.000 | 3 |
Yb3Tc (mp-979938) | 0.0120 | 0.412 | 2 |
HgPd (mp-2685) | 0.0101 | 0.000 | 2 |
Hf2Ag (mp-13155) | 0.0426 | 0.000 | 2 |
ZnPt (mp-894) | 0.0577 | 0.000 | 2 |
Ge3Rh (mp-973883) | 0.0369 | 0.362 | 2 |
Hg (mp-975272) | 0.6420 | 0.001 | 1 |
K (mp-972981) | 0.6306 | 0.008 | 1 |
Hg (mp-569360) | 0.5769 | 0.001 | 1 |
W (mp-1065340) | 0.6437 | 0.491 | 1 |
Eu (mp-1057315) | 0.6377 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pm_3 F |
Final Energy/Atom-6.4906 eV |
Corrected Energy-25.9622 eV
-25.9622 eV = -25.9622 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)