Final Magnetic Moment0.001 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 / Atom0.306 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.308 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. |
Density6.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu3Ge + Ge |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 116.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 179.9 |
C (mp-48) | <1 1 0> | <1 0 1> | 168.5 |
C (mp-48) | <1 1 1> | <1 0 0> | 233.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 310.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 271.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 196.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 278.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 201.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 168.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 278.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 310.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 194.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 155.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 343.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 116.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 210.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 310.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 261.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 261.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 252.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 310.6 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 252.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 337.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 261.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 269.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 210.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 134.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 343.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 245.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 212.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 147.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 261.6 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 276.8 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 269.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 261.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 155.3 |
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 |
---|---|---|---|
K2NaAs (mp-34127) | 0.4221 | 0.000 | 3 |
Na2CdSn (mp-30492) | 0.3513 | 0.000 | 3 |
Mg2SiPt (mp-14793) | 0.4181 | 0.000 | 3 |
Na2MgPb (mp-1078372) | 0.3562 | 0.000 | 3 |
Na2MgSn (mp-865625) | 0.3490 | 0.000 | 3 |
YH3 (mp-1084805) | 0.5564 | 0.009 | 2 |
Mg3Au (mp-11251) | 0.4948 | 0.216 | 2 |
Al3Ir (mp-2294) | 0.5600 | 0.000 | 2 |
LiAl (mp-1079240) | 0.4175 | 0.087 | 2 |
NaTl (mp-1079298) | 0.3712 | 0.062 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Ge_d |
Final Energy/Atom-4.1863 eV |
Corrected Energy-33.4908 eV
-33.4908 eV = -33.4908 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)