Final Magnetic Moment4.793 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.443 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.159 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. |
Density4.47 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 MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 324.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 231.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 231.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 231.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 324.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 327.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 231.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 130.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 261.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 196.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 240.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 327.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 160.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 277.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 196.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 240.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 138.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 185.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 196.3 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 240.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 324.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 231.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 327.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 231.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 261.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 231.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 231.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 231.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 240.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 261.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 138.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 327.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 327.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 46.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 65.4 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 80.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 196.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 92.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 231.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 261.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 231.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 231.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 185.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 80.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 185.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 196.3 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 240.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 80.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 261.8 |
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 |
---|---|---|---|
Zn2GeO4 (mp-5909) | 0.4678 | 0.000 | 3 |
Be2GeO4 (mp-768285) | 0.4596 | 0.000 | 3 |
Be2SiO4 (mp-3347) | 0.4600 | 0.000 | 3 |
BC2N (mp-1078541) | 0.3176 | 0.638 | 3 |
Be(PN2)2 (mp-1019545) | 0.4470 | 0.000 | 3 |
LiCoSiO4 (mp-764945) | 0.5045 | 0.035 | 4 |
LiAlVO4 (mp-770509) | 0.4972 | 0.061 | 4 |
LiZnAsO4 (mp-18048) | 0.4736 | 0.000 | 4 |
LiGaSiO4 (mp-18147) | 0.4980 | 0.000 | 4 |
LiFeSiO4 (mp-762678) | 0.5044 | 0.006 | 4 |
Sm3S4 (mp-673636) | 0.0142 | 0.417 | 2 |
Si3N4 (mp-11607) | 0.0102 | 0.100 | 2 |
CN2 (mp-1009818) | 0.2439 | 0.714 | 2 |
C3N4 (mp-2852) | 0.0523 | 0.489 | 2 |
Ge3N4 (mp-571281) | 0.0679 | 0.063 | 2 |
Be3Fe4Si3SeO12 (mp-704536) | 0.6595 | 0.152 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.6634 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.6273 | 0.000 | 5 |
Li4Al3Ge3BrO12 (mp-554733) | 0.6372 | 0.000 | 5 |
Li4Al3Ge3ClO12 (mp-556886) | 0.6574 | 0.000 | 5 |
C (mp-568410) | 0.7238 | 0.507 | 1 |
C (mp-1008374) | 0.2886 | 0.437 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-9.1246 eV |
Corrected Energy-127.7451 eV
-127.7451 eV = -127.7451 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)