Final Magnetic Moment4.313 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-0.228 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. |
Density11.81 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 78.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 221.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 117.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 117.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 352.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 65.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 208.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 182.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 262.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 87.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 117.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 169.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 221.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 247.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 185.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 273.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 286.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 325.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 325.9 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 262.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 65.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 325.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 65.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 286.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 352.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 312.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 262.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 78.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 247.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 52.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 65.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 325.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 208.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 247.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 262.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 175.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 208.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 234.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 169.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
203 | 103 | 83 | 0 | 0 | 0 |
103 | 203 | 83 | 0 | 0 | 0 |
83 | 83 | 226 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 110 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7 | -2.9 | -1.5 | 0 | 0 | 0 |
-2.9 | 7 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 11.8 | 0 | 0 |
0 | 0 | 0 | 0 | 11.8 | 0 |
0 | 0 | 0 | 0 | 0 | 9.1 |
Shear Modulus GV80 GPa |
Bulk Modulus KV130 GPa |
Shear Modulus GR75 GPa |
Bulk Modulus KR130 GPa |
Shear Modulus GVRH77 GPa |
Bulk Modulus KVRH130 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaCO3 (mp-696740) | 0.7392 | 2.018 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C Si U |
Final Energy/Atom-9.2566 eV |
Corrected Energy-64.7959 eV
-64.7959 eV = -64.7959 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)