material

TaN

ID:

mp-1009833

DOI:

10.17188/1326313


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
-0.873 eV

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

Energy Above Hull / Atom
0.493 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
11.99 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
TiO2 (mp-2657) <1 1 1> <1 0 0> -0.017 204.1
ZnO (mp-2133) <1 0 1> <1 0 0> -0.016 158.8
AlN (mp-661) <1 1 0> <1 1 0> -0.008 352.8
GaSe (mp-1943) <0 0 1> <1 0 0> -0.006 113.4
WSe2 (mp-1821) <1 0 1> <1 0 0> -0.005 204.1
GaTe (mp-542812) <1 0 0> <1 1 0> -0.002 224.5
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.001 314.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 90.7
GaSe (mp-1943) <1 1 1> <1 1 1> 0.002 117.8
Al (mp-134) <1 0 0> <1 1 1> 0.003 196.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.003 128.3
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.003 275.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.004 204.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.006 157.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.007 226.8
GaP (mp-2490) <1 1 1> <1 1 1> 0.007 157.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.007 128.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.007 362.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.008 113.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.010 157.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.011 128.3
C (mp-48) <1 0 1> <1 1 0> 0.015 160.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.018 288.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.019 181.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.020 136.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.022 352.8
AlN (mp-661) <1 1 1> <1 0 0> 0.024 113.4
Ni (mp-23) <1 1 0> <1 1 0> 0.027 192.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.029 275.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.030 294.8
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.030 96.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.039 113.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.039 352.8
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.040 157.1
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.040 196.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.040 128.3
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.040 275.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.041 352.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.048 181.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.051 113.4
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.051 96.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.054 113.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.056 204.1
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.057 224.5
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.061 158.8
Ni (mp-23) <1 1 1> <1 1 1> 0.062 275.0
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.063 196.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.068 256.6
CdTe (mp-406) <1 1 1> <1 0 0> 0.071 226.8
Te2W (mp-22693) <0 1 1> <1 0 0> 0.075 294.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
246 242 242 0 0 0
242 246 242 0 0 0
242 242 246 0 0 0
0 0 0 -2 0 0
0 0 0 0 -2 0
0 0 0 0 0 -2
Compliance Tensor Sij (10-12Pa-1)
176.6 -87.6 -87.6 0 0 0
-87.6 176.6 -87.6 0 0 0
-87.6 -87.6 176.6 0 0 0
0 0 0 -511.8 0 0
0 0 0 0 -511.8 0
0 0 0 0 0 -511.8
Shear Modulus GV
-0 GPa
Bulk Modulus KV
243 GPa
Shear Modulus GR
-10 GPa
Bulk Modulus KR
243 GPa
Shear Modulus GVRH
-5 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
-4.80
Poisson's Ratio
0.51

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ta_pv N
Final Energy/Atom
-10.7756 eV
Corrected Energy
-21.5513 eV
-21.5513 eV = -21.5513 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)