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-0.652 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. |
Density9.11 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> | <1 0 1> | 76.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 122.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 76.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 172.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 191.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 138.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 147.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 85.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 122.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 49.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 63.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 46.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 9.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 86.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 135.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 63.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 85.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 107.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 147.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 208.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 122.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 172.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 286.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 92.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 175.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 63.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 110.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 169.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 276.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 46.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 258.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 282.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 63.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 46.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 64.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 292.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 245.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 322.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 63.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 166.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
402 | 50 | 76 | 0 | 0 | 0 |
50 | 402 | 76 | 0 | 0 | 0 |
76 | 76 | 352 | 0 | 0 | 0 |
0 | 0 | 0 | 170 | 0 | 0 |
0 | 0 | 0 | 0 | 170 | 0 |
0 | 0 | 0 | 0 | 0 | 176 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.6 | -0.2 | -0.5 | 0 | 0 | 0 |
-0.2 | 2.6 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 3.1 | 0 | 0 | 0 |
0 | 0 | 0 | 5.9 | 0 | 0 |
0 | 0 | 0 | 0 | 5.9 | 0 |
0 | 0 | 0 | 0 | 0 | 5.7 |
Shear Modulus GV167 GPa |
Bulk Modulus KV174 GPa |
Shear Modulus GR166 GPa |
Bulk Modulus KR173 GPa |
Shear Modulus GVRH166 GPa |
Bulk Modulus KVRH174 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.14 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KZnSb (mp-7438) | 0.0809 | 0.000 | 3 |
KCuTe (mp-7436) | 0.0857 | 0.000 | 3 |
KCuSe (mp-7435) | 0.0729 | 0.000 | 3 |
LiMg9B20 (mp-35040) | 0.0639 | 0.025 | 3 |
Li4Mg23B54 (mp-530613) | 0.0712 | 0.066 | 3 |
BaGa2 (mp-1219) | 0.0365 | 0.000 | 2 |
MgB2 (mp-763) | 0.0187 | 0.000 | 2 |
LuB2 (mp-11219) | 0.0399 | 0.000 | 2 |
HoB2 (mp-2267) | 0.0520 | 0.000 | 2 |
ErB2 (mp-1774) | 0.0260 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 B |
Final Energy/Atom-6.5971 eV |
Corrected Energy-19.7914 eV
-19.7914 eV = -19.7914 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)