Final Magnetic Moment0.011 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.327 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. |
Density11.24 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 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 1 0> | 172.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 174.1 |
C (mp-48) | <1 1 1> | <1 0 1> | 207.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 16.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 99.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 237.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 207.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 207.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 194.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 198.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 99.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 273.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 322.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 162.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 323.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 210.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 275.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 248.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 237.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 223.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 198.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 273.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 129.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 340.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 322.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 223.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.4 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 322.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 99.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 248.6 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 178.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 259.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 207.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 207.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 322.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 237.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 322.1 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 226.9 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 148.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 340.3 |
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 |
---|---|---|---|
TePt (mp-571512) | 0.0304 | 0.132 | 2 |
SbPt (mp-2845) | 0.0133 | 0.000 | 2 |
SnPt (mp-19856) | 0.0802 | 0.000 | 2 |
MnBi (mp-568382) | 0.0124 | 0.204 | 2 |
FeSe (mp-1090) | 0.0809 | 0.188 | 2 |
Ni2SbTe (mp-676310) | 0.1729 | 0.012 | 3 |
Cr10Sb3Te7 (mp-676935) | 0.6005 | 0.168 | 3 |
Co2SbTe (mp-675568) | 0.1045 | 0.046 | 3 |
CuNiSb2 (mp-11834) | 0.6087 | 0.001 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points84 |
U Values-- |
PseudopotentialsVASP PAW: Bi Pd |
Final Energy/Atom-4.8545 eV |
Corrected Energy-19.4181 eV
-19.4181 eV = -19.4181 eV (uncorrected energy)
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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)