Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom0.057 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP + 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 MauguinI4mm [107] |
HallI 4 2 |
Point Group4mm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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> | 343.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 307.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 165.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 144.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 158.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 114.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 114.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 343.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 202.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 158.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 216.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 122.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 63.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 143.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 289.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 158.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 144.7 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 221.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 127.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 184.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.6 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 158.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 216.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 63.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 63.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 76.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 260.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 50.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 63.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 163.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 286.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 165.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 192.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 89.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 163.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 114.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 286.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 102.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 122.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 115.8 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 158.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 184.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 61.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 61.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 152.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 86.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 343.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 265.0 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 158.1 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-points172 |
U Values-- |
PseudopotentialsVASP PAW: P Ge_d |
Final Energy/Atom-4.9573 eV |
Corrected Energy-9.9146 eV
-9.9146 eV = -9.9146 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)