Final Magnetic Moment0.001 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 / Atom0.050 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + C + Ru + CdCN2 |
Band Gap2.646 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 MauguinP31m [162] |
Hall-P 3 2 |
Point Group3m |
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%)
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) | <1 0 0> | <1 0 0> | 128.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 256.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 324.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 222.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 180.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 252.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 180.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 171.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 167.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 247.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 252.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 288.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 36.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 180.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 288.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 222.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 252.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 222.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 279.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 180.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 180.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 180.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 222.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 180.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 252.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 180.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 360.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 252.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 252.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 108.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 252.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 111.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 279.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 256.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 299.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 144.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 128.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 299.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 42.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 144.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 324.2 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 111.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 335.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 214.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 128.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 216.1 |
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 |
---|---|---|---|
AlWF5 (mvc-15885) | 0.4977 | 0.364 | 3 |
AlSnF5 (mvc-13902) | 0.5220 | 0.043 | 3 |
FeO2F (mp-765315) | 0.5112 | 0.345 | 3 |
U(HO2)2 (mp-625281) | 0.3485 | 0.118 | 3 |
Te(HO)6 (mp-30981) | 0.4341 | 0.000 | 3 |
Mn2Os(CN)6 (mp-570761) | 0.1828 | 0.117 | 4 |
Mn2Fe(CN)6 (mp-567650) | 0.1106 | 0.183 | 4 |
Mn2Ru(CN)6 (mp-569321) | 0.2309 | 0.140 | 4 |
Cd2Fe(CN)6 (mp-570514) | 0.1460 | 0.145 | 4 |
Cd2Os(CN)6 (mp-568932) | 0.0092 | 0.075 | 4 |
KN3 (mp-636056) | 0.4922 | 1.037 | 2 |
CdN6 (mp-570471) | 0.6882 | 0.115 | 2 |
Rb2NaCr(CN)6 (mp-17509) | 0.5992 | 0.203 | 5 |
Rb2NaFe(CN)6 (mp-505286) | 0.6016 | 0.121 | 5 |
Cs2NaCo(CN)6 (mp-669384) | 0.5885 | 0.017 | 5 |
Rb2NaMn(CN)6 (mp-505659) | 0.5923 | 0.171 | 5 |
Cs2NaFe(CN)6 (mp-541977) | 0.5864 | 0.088 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Ru_pv C N |
Final Energy/Atom-7.5635 eV |
Corrected Energy-113.4532 eV
-113.4532 eV = -113.4532 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)