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-2.550 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. |
Density6.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.570 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) | <1 0 1> | <0 0 1> | 220.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 236.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 34.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 236.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 336.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 243.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 173.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 236.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 313.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 289.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 324.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 150.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 347.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 229.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 236.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 313.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 289.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 313.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 104.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 127.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 220.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 150.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 183.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 79.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 229.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 34.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 197.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 139.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 243.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 79.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 220.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 313.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 162.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 313.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 162.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 79.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 81.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 46.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 236.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 220.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 359.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 158.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 236.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 301.4 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 115.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 46.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
155 | 56 | 69 | 0 | 0 | 0 |
56 | 155 | 69 | 0 | 0 | 0 |
69 | 69 | 213 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.1 | -2.1 | -1.9 | 0 | 0 | 0 |
-2.1 | 8.1 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 112 | 0 | 0 |
0 | 0 | 0 | 0 | 112 | 0 |
0 | 0 | 0 | 0 | 0 | 20.3 |
Shear Modulus GV35 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH100 GPa |
Elastic Anisotropy5.00 |
Poisson's Ratio0.38 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Ag O |
Final Energy/Atom-6.5606 eV |
Corrected Energy-55.2940 eV
-55.2940 eV = -52.4848 eV (uncorrected energy) - 2.8092 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)