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 / Atom0.080 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.548 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrN + 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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> | 105.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 317.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 142.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 140.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 197.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 54.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 169.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 241.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 162.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 255.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 217.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 246.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 293.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 338.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 170.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 127.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 230.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 164.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 269.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 312.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 98.8 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 217.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 176.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 195.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 164.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 203.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 127.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 271.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 230.5 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 230.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 169.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 213.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 127.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 164.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 340.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 127.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 269.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 304.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 293.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 140.9 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 236.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 254.8 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 263.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 246.7 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 217.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 146.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 176.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 212.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 284.1 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdAsO3 (mp-753953) | 0.6320 | 0.055 | 3 |
V(ZnN)2 (mvc-15550) | 0.6670 | 0.455 | 3 |
MnOF (mp-868632) | 0.6336 | 0.027 | 3 |
Na(CO)2 (mp-557976) | 0.4883 | 0.229 | 3 |
K3CrF3 (mp-690521) | 0.6956 | 0.612 | 3 |
LiVTeO5 (mp-775216) | 0.7489 | 0.088 | 4 |
Na2MoSeO6 (mp-567030) | 0.7318 | 0.000 | 4 |
Ag2Hg(SeO3)2 (mp-558763) | 0.7069 | 0.012 | 4 |
FeHC2O3 (mp-600433) | 0.7427 | 0.542 | 4 |
IrC2 (mp-1077889) | 0.7114 | 1.292 | 2 |
ReN2 (mp-1071531) | 0.7453 | 0.112 | 2 |
ReN2 (mp-1077299) | 0.6987 | 0.101 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-8.4395 eV |
Corrected Energy-50.6368 eV
-50.6368 eV = -50.6368 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)