Final Magnetic Moment1.336 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.458 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbI4 + Nb3I8 |
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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.000 | 160.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.000 | 213.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.000 | 160.3 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.001 | 301.9 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.001 | 213.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.002 | 160.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.003 | 160.3 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.003 | 53.4 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.004 | 213.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.005 | 53.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.008 | 226.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.009 | 319.7 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.010 | 226.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.010 | 160.3 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.011 | 213.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.012 | 267.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.012 | 160.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.012 | 267.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.013 | 226.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.013 | 319.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.014 | 53.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.015 | 53.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.015 | 160.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.017 | 160.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.018 | 160.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.019 | 267.2 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.022 | 301.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 0.022 | 226.4 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.022 | 213.8 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.023 | 319.7 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.024 | 301.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.024 | 226.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.024 | 301.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.024 | 213.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.027 | 266.5 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.028 | 226.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.029 | 301.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.029 | 213.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 0.030 | 301.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.030 | 266.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.033 | 226.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.035 | 213.2 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.036 | 301.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.038 | 53.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.041 | 213.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.043 | 266.5 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.044 | 213.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.046 | 213.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.048 | 266.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.049 | 301.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
2 | 1 | 1 | 0 | 0 | 0 |
1 | 2 | 1 | 0 | 0 | 0 |
1 | 1 | 48 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
694.7 | -225.8 | -6.8 | 0 | 0 | 0 |
-225.8 | 694.7 | -6.8 | 0 | 0 | 0 |
-6.8 | -6.8 | 21 | 0 | 0 | 0 |
0 | 0 | 0 | 1150.1 | 0 | 0 |
0 | 0 | 0 | 0 | 1150.1 | 0 |
0 | 0 | 0 | 0 | 0 | 1840.9 |
Shear Modulus GV4 GPa |
Bulk Modulus KV6 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy23.43 |
Poisson's Ratio0.24 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv I |
Final Energy/Atom-4.1260 eV |
Corrected Energy-33.0079 eV
-33.0079 eV = -33.0079 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)