Final Magnetic Moment0.002 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 / Atom0.115 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.115 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCd + N2 |
Band Gap2.776 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 MauguinPbca [61] |
Hall-P 2ac 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 314.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 129.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 139.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 167.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 258.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 139.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 258.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 261.9 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 167.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 214.6 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 119.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 209.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 129.2 |
Al (mp-134) | <1 1 0> | <1 0 1> | 139.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 107.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 157.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 167.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 139.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 129.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 167.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 107.3 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 214.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 314.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 129.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 139.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 129.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 314.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 139.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 258.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 314.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 261.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 157.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 139.4 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 119.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 261.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 157.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 258.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 104.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 104.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 258.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 261.9 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 129.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 129.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 314.3 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 214.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 129.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 139.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 261.9 |
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 |
---|---|---|---|
Cd(C2N3)2 (mp-636559) | 0.5174 | 0.136 | 3 |
Yb2(CN2)3 (mp-568768) | 0.5320 | 0.000 | 3 |
Y2(CN2)3 (mp-1029920) | 0.5475 | 0.000 | 3 |
In2(CN2)3 (mp-1029677) | 0.5220 | 0.000 | 3 |
Sc2(CN2)3 (mp-1029602) | 0.5462 | 0.000 | 3 |
Mn2Fe(CN)6 (mp-567650) | 0.6849 | 0.183 | 4 |
Cd2Fe(CN)6 (mp-570514) | 0.6447 | 0.145 | 4 |
FePb2(CN)6 (mp-21239) | 0.6216 | 0.127 | 4 |
Cd2Os(CN)6 (mp-568932) | 0.6917 | 0.075 | 4 |
Cd2Ru(CN)6 (mp-568373) | 0.6882 | 0.099 | 4 |
KN3 (mp-636056) | 0.5939 | 1.037 | 2 |
Rb2NaCo(CN)6 (mp-6896) | 0.6401 | 0.065 | 5 |
Rb2NaFe(CN)6 (mp-505286) | 0.6476 | 0.121 | 5 |
Cs2NaCo(CN)6 (mp-669384) | 0.6466 | 0.017 | 5 |
Cs2NaFe(CN)6 (mp-541977) | 0.6486 | 0.088 | 5 |
AlH2PbO2F3 (mp-643387) | 0.6520 | 0.000 | 5 |
AgSbH2C2(NF3)2 (mp-690698) | 0.6632 | 0.160 | 6 |
Tl2HPtC5N5O (mp-601902) | 0.6717 | 0.248 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd N |
Final Energy/Atom-6.8330 eV |
Corrected Energy-382.6486 eV
-382.6486 eV = -382.6486 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)