Final Magnetic Moment1.256 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-0.029 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.440 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. |
Density5.68 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 MauguinP3221 [154] |
HallP 32 2" |
Point Group32 |
Crystal Systemtrigonal |
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) | <1 0 0> | <1 1 0> | 135.1 |
C (mp-48) | <1 0 1> | <1 1 0> | 236.4 |
C (mp-48) | <1 1 0> | <1 0 0> | 97.5 |
C (mp-48) | <1 1 1> | <1 0 0> | 136.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 78.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 292.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 136.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 147.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 202.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 110.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 194.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 337.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 269.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 202.7 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 110.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 221.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 253.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 136.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 49.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 97.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 179.4 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 147.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 184.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 184.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 168.9 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 202.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 101.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 224.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 74.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 104.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 194.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 122.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 194.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 104.7 |
BN (mp-984) | <1 0 1> | <1 0 1> | 221.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 15.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 253.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 194.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 224.3 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 135.1 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 78.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 221.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 319.5 |
SiC (mp-7631) | <1 0 1> | <1 1 1> | 332.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 134.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 175.5 |
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 |
---|---|---|---|
PbWO4 (mp-641365) | 0.6207 | 0.061 | 3 |
TlSbF4 (mp-29286) | 0.6547 | 0.000 | 3 |
Ce2C2Cl (mp-1078814) | 0.7016 | 0.000 | 3 |
LaClO2 (mp-1078998) | 0.6675 | 0.404 | 3 |
Ti(HO)2 (mp-1094046) | 0.6896 | 0.502 | 3 |
YbH2ClO2 (mp-979964) | 0.5781 | 0.118 | 4 |
HoH2ClO2 (mp-976713) | 0.6318 | 0.000 | 4 |
LuH2ClO2 (mp-976349) | 0.6186 | 0.000 | 4 |
SmH2ClO2 (mp-757145) | 0.6857 | 0.000 | 4 |
LuH2ClO2 (mp-1095529) | 0.6247 | 0.001 | 4 |
NaC (mp-1267) | 0.6616 | 0.227 | 2 |
LaO3 (mp-684706) | 0.5912 | 0.527 | 2 |
CaC2 (mp-642822) | 0.6744 | 0.023 | 2 |
OsN2 (mp-1008823) | 0.5686 | 0.630 | 2 |
BaC2 (mp-10293) | 0.6363 | 0.147 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-8.5480 eV |
Corrected Energy-76.9322 eV
-76.9322 eV = -76.9322 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)