Final Magnetic Moment0.004 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 / Atom-1.550 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.320 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. |
Density5.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrN |
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 MauguinF43m [216] |
HallF 4 2 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 0 0> | 274.0 |
C (mp-48) | <1 0 1> | <1 1 0> | 246.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 274.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 124.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 105.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 323.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 274.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 199.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 124.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 140.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 105.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 215.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 298.9 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 215.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 149.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 323.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 281.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 129.4 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 281.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 224.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 302.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 43.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 224.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 70.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 224.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 99.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 124.6 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 302.0 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 317.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 172.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 215.7 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 215.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 105.7 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 129.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 199.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 246.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 249.1 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 215.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 176.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 224.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 199.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 105.7 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 215.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 105.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 172.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 124.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 274.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 373.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 172.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 281.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
TiN (mp-998908) | 0.0000 | 0.301 | 2 |
VN (mp-1001826) | 0.0000 | 0.327 | 2 |
TaN (mp-1009833) | 0.0000 | 0.492 | 2 |
CuN (mp-13117) | 0.0000 | 0.784 | 2 |
HfC (mp-1002124) | 0.0000 | 0.641 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Explore more synthesis descriptions for materials of composition ZrN.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv N |
Final Energy/Atom-9.7998 eV |
Corrected Energy-19.5996 eV
-19.5996 eV = -19.5996 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)