material

TaN

ID:

mp-570454

DOI:

10.17188/1275714


Tags: Tantalum nitride - HP, epsilon

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
Non-magnetic
Formation Energy / Atom
-0.047 eV

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

Energy Above Hull / Atom
1.319 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
12.46 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 234.8
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 134.2
GaTe (mp-542812) <0 0 1> <1 1 0> 232.4
AlN (mp-661) <1 1 1> <0 0 1> 199.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 149.6
KCl (mp-23193) <1 0 0> <0 0 1> 124.6
TePb (mp-19717) <1 1 1> <0 0 1> 74.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 324.1
PbSe (mp-2201) <1 0 0> <1 1 0> 116.2
C (mp-48) <0 0 1> <0 0 1> 99.7
GaSb (mp-1156) <1 0 0> <1 1 0> 116.2
Au (mp-81) <1 0 0> <1 1 0> 87.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 167.7
GaTe (mp-542812) <1 0 0> <1 0 0> 134.2
CdSe (mp-2691) <1 0 0> <1 1 0> 116.2
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 229.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 224.4
TiO2 (mp-390) <1 1 1> <1 0 0> 218.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 299.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 83.9
ZnO (mp-2133) <1 1 1> <1 0 0> 285.2
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 167.7
CdTe (mp-406) <1 0 0> <1 1 0> 87.2
WS2 (mp-224) <1 1 0> <1 0 0> 234.8
InSb (mp-20012) <1 0 0> <1 1 0> 87.2
Cu (mp-30) <1 1 0> <1 0 0> 167.7
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 268.0
C (mp-66) <1 0 0> <1 0 0> 268.4
TiO2 (mp-2657) <0 0 1> <1 1 0> 87.2
Ag (mp-124) <1 0 0> <1 1 0> 87.2
MgF2 (mp-1249) <1 0 0> <1 1 0> 29.1
SiC (mp-11714) <1 1 1> <1 0 0> 218.1
CaF2 (mp-2741) <1 1 1> <1 0 0> 318.7
MgF2 (mp-1249) <0 0 1> <1 1 0> 87.2
C (mp-48) <1 1 1> <1 1 1> 268.0
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 191.4
AlN (mp-661) <0 0 1> <1 0 0> 16.8
NaCl (mp-22862) <1 1 0> <1 1 1> 229.7
CdS (mp-672) <1 0 0> <1 1 1> 114.8
SiC (mp-8062) <1 0 0> <1 1 0> 58.1
SiC (mp-8062) <1 1 1> <1 0 0> 33.5
InSb (mp-20012) <1 1 0> <1 0 0> 251.6
TeO2 (mp-2125) <0 1 1> <1 0 1> 150.2
SiC (mp-7631) <1 0 1> <1 0 0> 285.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 145.3
TePb (mp-19717) <1 0 0> <1 1 0> 87.2
ZrO2 (mp-2858) <0 1 0> <1 0 0> 83.9
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 124.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 201.3
Te2Mo (mp-602) <1 0 1> <1 0 0> 167.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
264 265 180 0 -0 0
265 264 180 -0 0 0
180 180 355 0 0 0
-0 -0 0 93 0 -0
0 0 0 0 93 0
0 0 0 0 -0 -1
Compliance Tensor Sij (10-12Pa-1)
-440.2 443.1 -1.5 0 0 0
443.1 -440.2 -1.5 0 0 0
-1.5 -1.5 4.3 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 -1766.6
Shear Modulus GV
54 GPa
Bulk Modulus KV
237 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
237 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
237 GPa
Elastic Anisotropy
-194.86
Poisson's Ratio
0.45

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Ta_pv N
Final Energy/Atom
-9.9500 eV
Corrected Energy
-59.7002 eV
-59.7002 eV = -59.7002 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76457

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)