Final Magnetic Moment0.007 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 / Atom0.330 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.372 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. |
Density5.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoN + N2 |
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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 274.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 276.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 352.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 156.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 166.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 203.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 313.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 332.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 274.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 156.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 67.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 166.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 332.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 156.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 195.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 67.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 313.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 67.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 203.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 332.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 156.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 110.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 271.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 195.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 313.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 203.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 195.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 271.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 221.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 203.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 67.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 221.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 352.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 271.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 195.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 195.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 156.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 313.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 67.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 274.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 271.3 |
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 |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.5433 | 0.000 | 3 |
Ge3Ir2Se3 (mp-975924) | 0.5829 | 0.000 | 3 |
Ca(SnO2)2 (mvc-6576) | 0.5222 | 0.069 | 3 |
Co2(GeS)3 (mp-2956) | 0.5635 | 0.000 | 3 |
AlSiP3 (mp-5168) | 0.5962 | 0.014 | 3 |
Li2VSi3O8 (mp-767616) | 0.6991 | 0.092 | 4 |
LiVCuO4 (mp-775214) | 0.7152 | 0.094 | 4 |
LiMnOF2 (mp-766924) | 0.7219 | 0.097 | 4 |
CrFe(BiO3)2 (mp-559001) | 0.7108 | 0.016 | 4 |
Ca2NiWO6 (mvc-16546) | 0.7339 | 0.102 | 4 |
P3Pd (mp-1021498) | 0.3529 | 0.058 | 2 |
Sb3Ir (mp-1239) | 0.5265 | 0.000 | 2 |
Sb3Rh (mp-2395) | 0.5203 | 0.000 | 2 |
RhN3 (mp-2118) | 0.2280 | 0.432 | 2 |
CoAs3 (mp-452) | 0.5303 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co N |
Final Energy/Atom-7.4117 eV |
Corrected Energy-118.5868 eV
-118.5868 eV = -118.5868 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)