Final Magnetic Moment2.914 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-0.276 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.158 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. |
Density1.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2CN2 + CrN + KC2N3 + C |
Band Gap1.850 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | <0 0 1> | 272.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 171.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 234.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 171.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 272.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 272.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 272.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 171.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 272.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 117.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 181.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 148.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 272.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 272.2 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 234.4 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 234.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 145.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 148.2 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 171.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 272.2 |
Au (mp-81) | <1 1 0> | <0 1 1> | 148.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 272.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 272.2 |
C (mp-48) | <1 1 1> | <0 0 1> | 272.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 272.2 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 272.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 145.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 171.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 171.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 117.2 |
CaCO3 (mp-3953) | <1 1 0> | <0 1 1> | 148.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 272.2 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 234.4 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 272.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 272.2 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 272.2 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 90.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 272.2 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 234.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 171.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 272.2 |
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 |
---|---|---|---|
AsI5F6 (mp-31020) | 0.5446 | 0.000 | 3 |
Sb2I2F11 (mp-27236) | 0.6039 | 0.017 | 3 |
Sb2BrF15 (mp-30213) | 0.5972 | 0.000 | 3 |
As(IF2)3 (mp-27445) | 0.5457 | 0.000 | 3 |
As(BrF2)3 (mp-28159) | 0.6035 | 0.000 | 3 |
K3Co(CN)6 (mp-6219) | 0.3867 | 0.065 | 4 |
K3Fe(CN)6 (mp-621921) | 0.1868 | 0.124 | 4 |
K3Mn(CN)6 (mp-540801) | 0.2108 | 0.172 | 4 |
K3Cr(CN)6 (mp-568773) | 0.3065 | 0.156 | 4 |
K3Fe(CN)6 (mp-541627) | 0.2647 | 0.121 | 4 |
TaF5 (mp-561197) | 0.7160 | 0.000 | 2 |
MoF5 (mp-555649) | 0.6966 | 0.078 | 2 |
Sb11F43 (mp-28294) | 0.7007 | 0.000 | 2 |
NbF5 (mp-18687) | 0.7024 | 0.000 | 2 |
MoF5 (mp-608126) | 0.6916 | 0.078 | 2 |
K3CrC5N6O (mp-705039) | 0.2941 | 0.423 | 5 |
Cs2KMn(CN)6 (mp-628216) | 0.6078 | 0.118 | 5 |
K2NaCo(CN)6 (mp-567824) | 0.6390 | 0.079 | 5 |
Cs2KFe(CN)6 (mp-505660) | 0.6377 | 0.093 | 5 |
Cs2RbFe(CN)6 (mp-505661) | 0.6208 | 0.097 | 5 |
K3WC4N4OF (mp-651173) | 0.7462 | 0.255 | 6 |
Tl2HPtC5N5O (mp-601902) | 0.7430 | 0.248 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cr_pv C N |
Final Energy/Atom-7.5293 eV |
Corrected Energy-481.8722 eV
-481.8722 eV = -481.8722 eV (uncorrected energy)
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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)