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-0.835 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. |
Density11.07 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 1 0> | 57.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 156.8 |
C (mp-48) | <1 1 0> | <1 1 0> | 229.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 297.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 231.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 297.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 226.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 330.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 278.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 261.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 172.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 198.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 278.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 226.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 364.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 209.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 69.7 |
C (mp-48) | <1 1 1> | <1 1 0> | 229.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 226.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 165.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 172.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 226.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 297.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 239.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 198.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 278.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 229.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.8 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 299.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 286.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 278.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 299.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 114.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 278.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 297.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 121.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 132.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 226.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 278.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyGeAu (mp-22149) | 0.1138 | 0.000 | 3 |
HoGeAu (mp-5519) | 0.1587 | 0.000 | 3 |
SrSnHg (mp-1019259) | 0.0656 | 0.000 | 3 |
LaSnAu (mp-1071260) | 0.0901 | 0.000 | 3 |
YGeAu (mp-10098) | 0.0404 | 0.000 | 3 |
LiTb(CuP)2 (mp-8220) | 0.5284 | 0.000 | 4 |
LiSm(CuP)2 (mp-973019) | 0.6389 | 0.000 | 4 |
LiYb(CuP)2 (mp-1024988) | 0.6335 | 0.000 | 4 |
LiY(CuP)2 (mp-1018791) | 0.5235 | 0.000 | 4 |
LiCe(CuP)2 (mp-1018784) | 0.6164 | 0.000 | 4 |
SrIn2 (mp-20074) | 0.3176 | 0.000 | 2 |
BaTl2 (mp-30434) | 0.2986 | 0.000 | 2 |
CaGa2 (mp-11284) | 0.1368 | 0.000 | 2 |
YbGa2 (mp-2178) | 0.2900 | 0.000 | 2 |
SrTl2 (mp-30877) | 0.3611 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Ge_d Au |
Final Energy/Atom-5.0125 eV |
Corrected Energy-30.0749 eV
-30.0749 eV = -30.0749 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)