Final Magnetic Moment0.006 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-0.839 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.420 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. |
Density6.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbN |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 0.002 | 114.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.008 | 229.7 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.012 | 159.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.015 | 292.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.018 | 114.8 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 0.021 | 227.4 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.024 | 278.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.024 | 119.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.024 | 97.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.027 | 183.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.031 | 159.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.032 | 119.3 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.039 | 160.8 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.041 | 159.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.041 | 129.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.044 | 278.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.054 | 206.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 0.067 | 278.5 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.072 | 259.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.073 | 206.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.074 | 183.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.076 | 114.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.082 | 114.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.083 | 114.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.084 | 344.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.086 | 114.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.088 | 275.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.090 | 321.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.090 | 114.8 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.090 | 159.1 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.098 | 159.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.098 | 129.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.100 | 114.8 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.101 | 159.1 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.101 | 119.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.102 | 97.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.103 | 229.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | 0.106 | 278.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.113 | 357.3 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.114 | 259.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.116 | 206.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 0.117 | 198.9 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.118 | 183.7 |
Ge (mp-32) | <1 0 0> | <1 1 1> | 0.121 | 198.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.122 | 259.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.124 | 206.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.132 | 206.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.132 | 114.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 0.134 | 198.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.146 | 259.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
267 | 207 | 207 | 0 | 0 | 0 |
207 | 267 | 207 | 0 | 0 | 0 |
207 | 207 | 267 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.6 | -5.1 | -5.1 | 0 | 0 | 0 |
-5.1 | 11.6 | -5.1 | 0 | 0 | 0 |
-5.1 | -5.1 | 11.6 | 0 | 0 | 0 |
0 | 0 | 0 | 83.6 | 0 | 0 |
0 | 0 | 0 | 0 | 83.6 | 0 |
0 | 0 | 0 | 0 | 0 | 83.6 |
Shear Modulus GV19 GPa |
Bulk Modulus KV227 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR227 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH227 GPa |
Elastic Anisotropy1.09 |
Poisson's Ratio0.46 |
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 |
HfN (mp-1001916) | 0.0000 | 0.271 | 2 |
WN (mp-1001828) | 0.0000 | 0.558 | 2 |
PrN (mp-1009639) | 0.0000 | 0.117 | 2 |
BiB (mp-1006880) | 0.0000 | 0.824 | 2 |
RbTe (mp-1009491) | 0.0000 | 0.600 | 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 NbN.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv N |
Final Energy/Atom-9.8664 eV |
Corrected Energy-19.7327 eV
-19.7327 eV = -19.7327 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)