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-0.655 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.698 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. |
Density4.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTeO3 |
Band Gap0.427 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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> | 234.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 234.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 310.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 221.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 308.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 88.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 234.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 133.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 184.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 197.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 37.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 76.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 320.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 357.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 308.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 172.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 123.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 308.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 221.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 230.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 133.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 234.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 258.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 184.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 310.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 332.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 310.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 310.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 230.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 197.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 133.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 184.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 234.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 155.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 49.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 133.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
81 | 89 | -19 | 0 | 0 | 0 |
89 | 81 | -19 | 0 | 0 | 0 |
-19 | -19 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | -4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-55.6 | 61.9 | 1.8 | 0 | 0 | 0 |
61.9 | -55.6 | 1.8 | 0 | 0 | 0 |
1.8 | 1.8 | 15.9 | 0 | 0 | 0 |
0 | 0 | 0 | 47.3 | 0 | 0 |
0 | 0 | 0 | 0 | 47.3 | 0 |
0 | 0 | 0 | 0 | 0 | -234.9 |
Shear Modulus GV19 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR-14 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy-11.57 |
Poisson's Ratio0.46 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te O |
Final Energy/Atom-4.6247 eV |
Corrected Energy-41.2117 eV
-41.2117 eV = -36.9979 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)