Final Magnetic Moment0.053 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-0.156 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. |
Density5.46 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 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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 27.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 135.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 99.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 217.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 163.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 226.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 293.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 181.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 130.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 162.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 117.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 162.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 316.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 162.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 162.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 217.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 227.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 162.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 227.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 36.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 181.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 153.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 90.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 234.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 217.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 280.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 226.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 135.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 108.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 353.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 253.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 293.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 54.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 117.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 162.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 108.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 135.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 217.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 163.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 126.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
156 | 33 | 94 | 0 | 0 | 0 |
33 | 156 | 94 | 0 | 0 | 0 |
94 | 94 | 123 | 0 | 0 | 0 |
0 | 0 | 0 | 112 | 0 | 0 |
0 | 0 | 0 | 0 | 112 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.2 | 7 | -17 | 0 | 0 | 0 |
7 | 15.2 | -17 | 0 | 0 | 0 |
-17 | -17 | 34.3 | 0 | 0 | 0 |
0 | 0 | 0 | 8.9 | 0 | 0 |
0 | 0 | 0 | 0 | 8.9 | 0 |
0 | 0 | 0 | 0 | 0 | 33.5 |
Shear Modulus GV65 GPa |
Bulk Modulus KV98 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR95 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH96 GPa |
Elastic Anisotropy6.32 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnSbRh2 (mp-571163) | 0.4149 | 0.454 | 3 |
FeSnRh2 (mp-1018062) | 0.1079 | 0.000 | 3 |
CoSnRh2 (mp-1018085) | 0.3884 | 0.060 | 3 |
MnGaNi2 (mp-601285) | 0.2000 | 0.000 | 3 |
AlCuPt2 (mp-12550) | 0.4378 | 0.000 | 3 |
Hf2Au (mp-30383) | 0.0643 | 0.000 | 2 |
PaO3 (mp-861975) | 0.0843 | 0.000 | 2 |
ZnNi (mp-429) | 0.1128 | 0.000 | 2 |
MnPt (mp-1670) | 0.0790 | 0.000 | 2 |
PuSb (mp-19933) | 0.0899 | 0.022 | 2 |
W (mp-1065340) | 0.7260 | 0.491 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Zn |
Final Energy/Atom-5.8391 eV |
Corrected Energy-17.5173 eV
-17.5173 eV = -17.5173 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)