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-1.490 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density6.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbN + TiN |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 286.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 95.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 324.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 324.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 209.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 161.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 170.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 265.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 53.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 190.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 268.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 322.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 324.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 151.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 189.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 266.9 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 170.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 212.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 169.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 284.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 247.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 212.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 53.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 265.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 170.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 151.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 214.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 227.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 254.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 212.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 107.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 247.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 227.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 212.4 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 170.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 95.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 151.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 214.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 341.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 133.4 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 133.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 247.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
578 | 159 | 138 | 0 | 0 | 0 |
159 | 578 | 138 | 0 | 0 | 0 |
138 | 138 | 607 | 0 | 0 | 0 |
0 | 0 | 0 | 113 | 0 | 0 |
0 | 0 | 0 | 0 | 113 | 0 |
0 | 0 | 0 | 0 | 0 | 116 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.9 | -0.5 | -0.3 | 0 | 0 | 0 |
-0.5 | 1.9 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 1.8 | 0 | 0 | 0 |
0 | 0 | 0 | 8.9 | 0 | 0 |
0 | 0 | 0 | 0 | 8.9 | 0 |
0 | 0 | 0 | 0 | 0 | 8.6 |
Shear Modulus GV157 GPa |
Bulk Modulus KV292 GPa |
Shear Modulus GR141 GPa |
Bulk Modulus KR292 GPa |
Shear Modulus GVRH149 GPa |
Bulk Modulus KVRH292 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNi6O7 (mp-767653) | 0.0652 | 0.017 | 3 |
GaCuTe2 (mp-676248) | 0.0574 | 0.204 | 3 |
Sm2AsSe (mp-38593) | 0.0336 | 0.010 | 3 |
Zn2Ni3O5 (mp-763705) | 0.0640 | 0.075 | 3 |
ScUS2 (mp-36052) | 0.0176 | 0.041 | 3 |
LiNiOF (mp-765410) | 0.0962 | 0.046 | 4 |
LiNi5O5F (mp-765891) | 0.1008 | 0.060 | 4 |
Li2NiOF2 (mp-765789) | 0.1030 | 0.038 | 4 |
LiNi2O2F (mp-765536) | 0.0700 | 0.052 | 4 |
LiNi3O3F (mp-765309) | 0.1061 | 0.070 | 4 |
CoO (mp-19079) | 0.1243 | 0.037 | 2 |
KN (mp-1064647) | 0.0975 | 1.464 | 2 |
AgTe3 (mp-28246) | 0.1330 | 0.024 | 2 |
SrN (mp-1078609) | 0.1177 | 0.438 | 2 |
CsI (mp-1078801) | 0.0953 | 0.003 | 2 |
Hg (mp-982872) | 0.1945 | 0.020 | 1 |
Se (mp-7755) | 0.1977 | 0.181 | 1 |
K (mp-998881) | 0.2141 | 0.120 | 1 |
Te (mp-10654) | 0.1398 | 0.047 | 1 |
P (mp-53) | 0.2147 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Nb_pv N |
Final Energy/Atom-9.9653 eV |
Corrected Energy-79.7225 eV
-79.7225 eV = -79.7225 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)