Final Magnetic Moment0.010 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-0.485 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. |
Density10.38 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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> | 26.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 216.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 78.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 249.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 130.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 26.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 115.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 154.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 83.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 182.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 116.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 83.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 182.9 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 155.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 133.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 116.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 182.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 282.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 154.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 201.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 282.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 282.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 338.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 249.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 266.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 156.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 182.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 216.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 133.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 166.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 249.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 271.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 115.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 166.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 182.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 104.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 247.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 182.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 234.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 194.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 216.4 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 271.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 309.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 116.4 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 233.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 266.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 282.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
347 | 163 | 130 | 0 | 0 | 0 |
163 | 347 | 130 | 0 | 0 | 0 |
130 | 130 | 394 | 0 | 0 | 0 |
0 | 0 | 0 | 116 | 0 | 0 |
0 | 0 | 0 | 0 | 116 | 0 |
0 | 0 | 0 | 0 | 0 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.9 | -1.5 | -0.8 | 0 | 0 | 0 |
-1.5 | 3.9 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 3.1 | 0 | 0 | 0 |
0 | 0 | 0 | 8.6 | 0 | 0 |
0 | 0 | 0 | 0 | 8.6 | 0 |
0 | 0 | 0 | 0 | 0 | 10.9 |
Shear Modulus GV109 GPa |
Bulk Modulus KV215 GPa |
Shear Modulus GR107 GPa |
Bulk Modulus KR215 GPa |
Shear Modulus GVRH108 GPa |
Bulk Modulus KVRH215 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.28 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 B Ru_pv |
Final Energy/Atom-8.0948 eV |
Corrected Energy-48.5688 eV
-48.5688 eV = -48.5688 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)