Final Magnetic Moment0.001 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-0.262 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density10.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPaC + C |
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> | 196.5 |
C (mp-48) | <1 0 0> | <1 0 1> | 77.1 |
C (mp-48) | <1 0 1> | <1 0 0> | 177.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 301.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 199.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 243.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 66.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 31.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 135.7 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 135.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 117.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 331.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 65.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 237.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 110.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 219.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 177.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 339.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 265.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 170.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 231.4 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 281.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 282.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 128.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 231.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 275.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 110.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 156.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 65.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 231.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 65.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 205.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 257.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 110.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 154.9 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 308.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 180.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 334.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 231.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 287.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 31.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 132.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 243.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 31.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 44.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 243.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
244 | 163 | 58 | 0 | 0 | 0 |
163 | 244 | 58 | 0 | 0 | 0 |
58 | 58 | 607 | 0 | 0 | 0 |
0 | 0 | 0 | -30 | 0 | 0 |
0 | 0 | 0 | 0 | -30 | 0 |
0 | 0 | 0 | 0 | 0 | 117 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -4.9 | -0.2 | 0 | 0 | 0 |
-4.9 | 7.5 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 1.7 | 0 | 0 | 0 |
0 | 0 | 0 | -33.8 | 0 | 0 |
0 | 0 | 0 | 0 | -33.8 | 0 |
0 | 0 | 0 | 0 | 0 | 8.5 |
Shear Modulus GV66 GPa |
Bulk Modulus KV184 GPa |
Shear Modulus GR-168 GPa |
Bulk Modulus KR173 GPa |
Shear Modulus GVRH-51 GPa |
Bulk Modulus KVRH178 GPa |
Elastic Anisotropy-6.91 |
Poisson's Ratio0.66 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHN (mp-34932) | 0.2488 | 0.000 | 3 |
BaSiC (mp-1009828) | 0.5762 | 0.874 | 3 |
LuC2 (mp-8371) | 0.0969 | 0.108 | 2 |
CaN2 (mp-1009657) | 0.0773 | 0.000 | 2 |
UC2 (mp-2486) | 0.0613 | 0.000 | 2 |
TmC2 (mp-269) | 0.1144 | 0.085 | 2 |
CeC2 (mp-2839) | 0.1189 | 0.053 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pa C |
Final Energy/Atom-9.5848 eV |
Corrected Energy-28.7543 eV
-28.7543 eV = -28.7543 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)