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-0.692 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. |
Density15.33 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 ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 1> | 218.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 155.6 |
C (mp-48) | <1 0 1> | <1 0 1> | 280.6 |
C (mp-48) | <1 1 0> | <1 1 1> | 198.1 |
C (mp-48) | <1 1 1> | <1 1 1> | 237.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 224.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 129.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 17.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 155.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 155.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 138.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 224.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 121.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 86.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 328.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 259.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 237.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 121.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 119.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 172.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 337.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 328.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 190.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 328.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 119.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 172.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 86.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 276.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 218.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 259.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 277.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 119.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 276.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 259.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 237.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 121.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 239.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 224.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 218.3 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 179.7 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 242.1 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 121.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 224.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 329.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 224.8 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 299.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
446 | 129 | 195 | 0 | 0 | 0 |
129 | 446 | 195 | 0 | 0 | 0 |
195 | 195 | 333 | 0 | 0 | 0 |
0 | 0 | 0 | 124 | 0 | 0 |
0 | 0 | 0 | 0 | 124 | 0 |
0 | 0 | 0 | 0 | 0 | 158 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.1 | -1.7 | 0 | 0 | 0 |
-0.1 | 3 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 8.1 | 0 | 0 |
0 | 0 | 0 | 0 | 8.1 | 0 |
0 | 0 | 0 | 0 | 0 | 6.3 |
Shear Modulus GV128 GPa |
Bulk Modulus KV252 GPa |
Shear Modulus GR119 GPa |
Bulk Modulus KR251 GPa |
Shear Modulus GVRH124 GPa |
Bulk Modulus KVRH251 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuB2Rh3 (mp-1025024) | 0.0122 | 0.024 | 3 |
LuB2Ir3 (mp-1024990) | 0.0173 | 0.000 | 3 |
HoB2Rh3 (mp-1025027) | 0.0129 | 0.008 | 3 |
DyB2Ir3 (mp-1024993) | 0.0190 | 0.000 | 3 |
TbB2Rh3 (mp-1072051) | 0.0259 | 0.002 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 B Ir |
Final Energy/Atom-8.1097 eV |
Corrected Energy-48.6584 eV
-48.6584 eV = -48.6584 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)