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-1.032 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.332 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. |
Density14.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaN |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 293.4 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 1 1> | 135.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 249.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 176.0 |
Au (mp-81) | <1 1 0> | <1 1 0> | 221.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 33.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 156.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 176.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 249.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 176.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 101.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 55.3 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 237.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 254.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 276.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 221.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 304.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 156.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 304.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 169.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 221.3 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 135.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 215.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 254.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 135.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 249.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 97.8 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 221.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 249.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 176.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 156.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 55.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 39.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 136.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 135.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 156.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 254.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 304.3 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 193.6 |
BN (mp-984) | <1 0 0> | <1 1 0> | 249.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 55.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 58.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 83.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 39.1 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 221.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 332.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 313.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 169.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
747 | 117 | 117 | 0 | 0 | 0 |
117 | 747 | 117 | 0 | 0 | 0 |
117 | 117 | 747 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.4 | -0.2 | -0.2 | 0 | 0 | 0 |
-0.2 | 1.4 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 1.4 | 0 | 0 | 0 |
0 | 0 | 0 | 16.2 | 0 | 0 |
0 | 0 | 0 | 0 | 16.2 | 0 |
0 | 0 | 0 | 0 | 0 | 16.2 |
Shear Modulus GV163 GPa |
Bulk Modulus KV327 GPa |
Shear Modulus GR91 GPa |
Bulk Modulus KR327 GPa |
Shear Modulus GVRH127 GPa |
Bulk Modulus KVRH327 GPa |
Elastic Anisotropy3.96 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
PuB (mp-2765) | 0.0000 | 0.818 | 2 |
HgS (mp-10764) | 0.0000 | 0.176 | 2 |
LaP (mp-2384) | 0.0000 | 0.000 | 2 |
PuSe (mp-2288) | 0.0000 | 0.000 | 2 |
SnP (mp-475) | 0.0000 | 0.043 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Explore more synthesis descriptions for materials of composition TaN.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv N |
Final Energy/Atom-10.9373 eV |
Corrected Energy-21.8745 eV
-21.8745 eV = -21.8745 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)