material

Ta2N
ID:

mp-10196
DOI:

10.17188/1186805

Tags: Tantalum nitride (1/0.5)

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
-0.931 eV

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

Energy Above Hull / Atom
0.113 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
15.27 g/cm3

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

Decomposes To
Ta2N
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 100.2
Cu (mp-30) <1 1 1> <0 0 1> 0.000 158.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.012 158.6
SiC (mp-11714) <1 1 1> <0 0 1> 0.022 275.5
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.026 166.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.032 33.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.033 158.6
TiO2 (mp-390) <1 1 0> <1 1 0> 0.043 52.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.044 75.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.049 8.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.055 158.6
CdS (mp-672) <1 0 1> <0 0 1> 0.057 292.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.058 8.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.069 267.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.071 200.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.073 91.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.075 267.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.077 108.5
ZnO (mp-2133) <1 0 1> <1 0 1> 0.088 138.6
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.090 125.2
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.092 267.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.093 212.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.095 75.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.096 158.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.105 133.6
GaN (mp-804) <0 0 1> <0 0 1> 0.108 108.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.110 133.6
BN (mp-984) <1 1 1> <1 0 0> 0.115 136.6
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.132 225.2
GaN (mp-804) <1 1 1> <1 0 1> 0.133 121.2
C (mp-48) <1 1 0> <1 1 1> 0.153 165.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.163 167.0
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.166 210.3
SiC (mp-7631) <1 1 1> <1 1 1> 0.181 82.7
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.183 86.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.194 182.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.198 25.0
LaF3 (mp-905) <1 1 0> <1 0 1> 0.199 277.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.212 75.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.221 83.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.233 267.1
C (mp-48) <1 0 1> <1 1 0> 0.234 78.9
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.240 52.0
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.242 121.2
SiC (mp-7631) <1 0 1> <0 0 1> 0.245 141.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.247 108.5
ZnO (mp-2133) <1 0 0> <1 1 0> 0.252 52.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.255 75.1
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.256 190.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.256 175.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
441 140 218 -45 0 0
140 441 218 45 0 0
218 218 426 0 0 0
-45 45 0 123 0 0
0 0 0 0 123 -45
0 0 0 0 -45 150
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.5 -1.4 1.4 0 0
-0.5 3.3 -1.4 -1.4 0 0
-1.4 -1.4 3.8 0 0 0
1.4 -1.4 0 9.1 0 0
0 0 0 0 9.1 2.8
0 0 0 0 2.8 7.5
Shear Modulus GV
128 GPa
Bulk Modulus KV
273 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
272 GPa
Shear Modulus GVRH
121 GPa
Bulk Modulus KVRH
272 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaPbI4 (mp-754540) 0.2594 0.001 3
BiTeCl (mp-28944) 0.2966 0.000 3
Sb2Te2Se (mp-3525) 0.3163 0.000 3
BiTeBr (mp-33723) 0.1481 0.000 3
Bi2Te2Se (mp-29666) 0.3035 0.000 3
SrLa6OsI12 (mp-567419) 0.6924 0.000 4
NaLa6OsI12 (mp-569905) 0.6124 0.000 4
LiTi(SeO)2 (mp-1072633) 0.7098 1.437 4
Ta2C (mp-7088) 0.0691 0.000 2
PbI2 (mp-672671) 0.0947 0.008 2
W2C (mp-1008625) 0.1074 0.137 2
V2C (mp-1008632) 0.0234 0.018 2
Nb2C (mp-2318) 0.0871 0.018 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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
-11.4872 eV
Corrected Energy
-34.8225 eV
Uncorrected energy = -34.4615 eV Composition-based energy adjustment (-0.361 eV/atom x 1.0 atoms) = -0.3610 eV Corrected energy = -34.8225 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 76015
  • 185289
Submitted by
User remarks:
  • Tantalum nitride (1/0.5)

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)