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-0.337 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density8.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoGe + Zr4Co4Ge7 + Zr4Co7Ge6 |
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*
|
SubclassificationES†
|
Crossing TypeLine
|
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> | 289.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 157.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 118.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 334.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 315.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 226.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 356.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 356.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 289.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 223.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 197.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 236.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 143.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 226.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 66.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 287.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 136.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 315.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 111.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 226.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 315.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 181.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 356.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 89.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 200.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 287.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 181.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 356.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 89.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 197.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 287.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 157.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 315.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 289.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 200.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 267.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 267.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 276.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 197.3 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Co Ge_d |
Final Energy/Atom-6.4069 eV |
Corrected Energy-83.2900 eV
Uncorrected energy = -83.2900 eV
Corrected energy = -83.2900 eV
|
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)