material

TaN
ID:

mp-1459
DOI:

10.17188/1190783

Tags: Tantalum nitride (1/1) Tantalum nitride - HP, theta Tantalum nitride Tantalum nitride - theta

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-1.336 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.028 eV

The 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.

Density
14.76 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
TaN
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 76455 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Cu (mp-30) <1 1 1> <0 0 1> 0.001 22.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.020 52.9
Cu (mp-30) <1 1 0> <1 1 0> 0.024 74.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.032 98.2
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.036 262.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.040 68.0
Te2W (mp-22693) <0 1 0> <1 0 0> 0.048 162.9
Te2W (mp-22693) <1 1 0> <1 1 0> 0.062 222.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.076 52.9
C (mp-48) <0 0 1> <0 0 1> 0.083 68.0
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.087 68.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.096 22.7
Bi2Se3 (mp-541837) <1 0 0> <1 1 1> 0.104 249.9
AlN (mp-661) <1 0 1> <1 0 1> 0.109 160.0
Cu (mp-30) <1 0 0> <1 1 0> 0.143 103.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.153 148.5
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.168 182.8
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.172 285.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.177 111.4
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.177 285.7
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.182 89.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.203 234.3
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.207 217.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.227 68.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.227 98.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.248 98.2
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.254 33.3
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.266 285.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.298 98.2
GaTe (mp-542812) <0 0 1> <1 1 1> 0.307 149.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.308 171.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.315 214.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.316 145.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.324 68.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.325 77.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.329 77.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.333 145.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.348 77.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.369 77.1
SiC (mp-11714) <1 1 1> <1 1 1> 0.378 166.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.390 77.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.393 77.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.399 291.4
TePb (mp-19717) <1 1 0> <1 1 1> 0.401 299.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.408 214.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.411 42.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.414 68.0
LaF3 (mp-905) <1 1 0> <1 1 0> 0.417 282.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.421 145.7
LiF (mp-1138) <1 0 0> <1 1 0> 0.447 118.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
632 201 144 0 0 0
201 632 144 0 0 0
144 144 803 0 0 0
0 0 0 230 0 0
0 0 0 0 230 0
0 0 0 0 0 216
Compliance Tensor Sij (10-12Pa-1)
1.8 -0.5 -0.2 0 0 0
-0.5 1.8 -0.2 0 0 0
-0.2 -0.2 1.3 0 0 0
0 0 0 4.3 0 0
0 0 0 0 4.3 0
0 0 0 0 0 4.6
Shear Modulus GV
241 GPa
Bulk Modulus KV
338 GPa
Shear Modulus GR
236 GPa
Bulk Modulus KR
337 GPa
Shear Modulus GVRH
238 GPa
Bulk Modulus KVRH
338 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn2SbTe (mp-675433) 0.6935 0.266 3
LiNbS2 (mp-7936) 0.5927 0.000 3
LiNbSe2 (mp-1025496) 0.5325 0.000 3
Ca3SiBr2 (mp-567974) 0.6114 0.276 3
FeWN2 (mp-29076) 0.5448 0.290 3
YTe (mp-865430) 0.0303 0.000 2
TbTe (mp-867290) 0.0418 0.000 2
MoP (mp-219) 0.0230 0.000 2
TiS (mp-1018028) 0.0075 0.000 2
ReC (mp-1009735) 0.0227 0.265 2
Na (mp-999501) 0.6866 0.114 1
Xe (mp-979286) 0.7256 0.006 1
N2 (mp-1061298) 0.0762 0.000 1
Li (mp-604313) 0.5446 0.262 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.actamat.2014.03.015
Three model alloys, referred to as TaC, TaN and VN, were cast using vacuum induction melting (VIM) by Sophisticated Alloys, Inc. The ingots (4.5kg each) were hot forged and rolled to 20mm slabs fol [...]
10.1016/j.mee.2011.03.022
TaN and TiN have been deposited on 8in. silicon wafers by physical vapor deposition (PVD) and chemical vapor deposition (CVD) technique, respectively. SrTiO3 and Al2O3 layers were deposited by atomic [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition TaN.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ta_pv N
Final Energy/Atom
-11.2413 eV
Corrected Energy
-22.4827 eV
-22.4827 eV = -22.4827 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 167901
  • 187022
  • 76455
  • 644723
  • 644708
  • 290395
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User remarks:
  • Tantalum nitride - theta

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)