Final Magnetic Moment0.000 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-1.823 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density7.10 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 MauguinP3m1 [164] |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 35.7 |
C (mp-48) | <1 0 0> | <1 1 1> | 159.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 70.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 153.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 265.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 138.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 141.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 205.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 153.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 141.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 218.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 123.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 53.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 223.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 61.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 265.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 92.0 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 247.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 62.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 158.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 257.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 127.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 122.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 257.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 247.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 177.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 222.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 222.9 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 191.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 62.4 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 138.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 62.4 |
BN (mp-984) | <1 0 1> | <1 1 1> | 159.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 265.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 62.4 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 230.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 80.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 212.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 35.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 88.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 141.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 177.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 80.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 123.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 265.5 |
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 |
---|---|---|---|
CaEu2O3 (mp-756336) | 0.1087 | 0.098 | 3 |
CdInS2 (mp-20519) | 0.1544 | 0.190 | 3 |
LiVS2 (mp-7543) | 0.1663 | 0.022 | 3 |
LiTiTe2 (mp-10189) | 0.0934 | 0.014 | 3 |
LiSnS2 (mp-27683) | 0.0856 | 0.098 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.4884 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5091 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5000 | 0.073 | 4 |
Na3Co2SbO6 (mp-561940) | 0.5467 | 0.015 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5038 | 0.107 | 4 |
CaTe (mp-569170) | 0.0656 | 0.034 | 2 |
HfN (mp-1096994) | 0.0939 | 0.031 | 2 |
SrO (mp-754282) | 0.0848 | 0.090 | 2 |
ZrN (mp-1093992) | 0.0939 | 0.045 | 2 |
NbC (mp-1094093) | 0.0919 | 0.146 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5823 | 0.139 | 5 |
Na (mp-999501) | 0.4370 | 0.114 | 1 |
Xe (mp-979286) | 0.6776 | 0.006 | 1 |
Sb (mp-632286) | 0.6666 | 0.059 | 1 |
Bi (mp-567379) | 0.5356 | 0.059 | 1 |
Te (mp-570459) | 0.5832 | 0.044 | 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-10.0726 eV |
Corrected Energy-41.0124 eV
Uncorrected energy = -40.2904 eV
Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV
Corrected energy = -41.0124 eV
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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)