material

TaCuN2

ID:

mp-8927

DOI:

10.17188/1312834


Tags: High pressure experimental phase Copper(I) tantalum nitride

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
-0.731 eV

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

Energy Above Hull / Atom
0.127 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
8.98 g/cm3

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

Decomposes To
Ta3N5 + N2 + Cu
Band Gap
0.485 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.003 267.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.012 267.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.016 112.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.021 60.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.022 163.6
BN (mp-984) <0 0 1> <0 0 1> 0.023 103.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.026 112.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.031 335.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.034 267.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.038 110.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.046 267.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.061 267.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.062 275.6
Cu (mp-30) <1 0 0> <0 0 1> 0.065 275.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.079 60.3
Al (mp-134) <1 1 1> <0 0 1> 0.080 112.0
AlN (mp-661) <1 0 0> <1 0 0> 0.080 110.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.082 86.1
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.084 276.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.085 137.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.100 163.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.108 137.8
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.115 276.6
Mg (mp-153) <1 0 0> <1 0 0> 0.118 166.0
GaTe (mp-542812) <0 0 1> <0 0 1> 0.118 301.4
Mg (mp-153) <1 1 0> <0 0 1> 0.125 86.1
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.138 137.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.145 215.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.147 155.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.150 95.8
Mg (mp-153) <1 0 1> <1 0 1> 0.152 56.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.155 137.8
AlN (mp-661) <1 1 0> <0 0 1> 0.161 137.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.176 95.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.189 112.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.194 206.7
Si (mp-149) <1 0 0> <0 0 1> 0.204 206.7
Au (mp-81) <1 1 0> <0 0 1> 0.214 172.2
AlN (mp-661) <0 0 1> <0 0 1> 0.215 8.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.217 180.8
CdTe (mp-406) <1 1 0> <0 0 1> 0.223 310.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.231 310.0
Ag (mp-124) <1 1 0> <0 0 1> 0.234 172.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.235 275.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.245 77.5
CdS (mp-672) <0 0 1> <0 0 1> 0.249 60.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.253 275.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.258 95.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.262 275.6
KCl (mp-23193) <1 1 0> <0 0 1> 0.269 172.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
355 91 121 0 -0 -0
91 355 121 -0 0 -0
121 121 474 -0 0 -0
0 -0 -0 17 -0 0
-0 0 0 -0 17 0
-0 -0 -0 0 0 132
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.6 -0.7 0 0 0
-0.6 3.2 -0.7 0 0 0
-0.7 -0.7 2.4 0 0 0
0 0 0 58.9 0 0
0 0 0 0 58.9 0
0 0 0 0 0 7.6
Shear Modulus GV
90 GPa
Bulk Modulus KV
206 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
200 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
7.58
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2BN2F (mp-10233) 0.6944 0.000 4
Ca2BHN2 (mp-24266) 0.7078 0.000 4
NaCNO (mp-546500) 0.5704 0.000 4
LiN3 (mp-2659) 0.6839 0.000 2
NaN3 (mp-22003) 0.6093 0.001 2
VCuO2 (mp-997180) 0.0776 0.122 3
GaCuO2 (mp-11019) 0.0677 0.000 3
GaCuO2 (mp-4280) 0.0676 0.000 3
FeCuO2 (mp-505110) 0.0378 0.001 3
FeCuO2 (mp-510281) 0.1019 0.000 3
LiMn3Al2(HO2)6 (mp-762526) 0.6181 0.023 5
LiMn3Al2(HO2)6 (mp-690617) 0.5385 0.000 5
LiMn3Al2(HO2)6 (mp-762521) 0.6539 0.022 5
LiMn3Al2(HO2)6 (mp-762476) 0.6303 0.022 5
LiMn3Al2(HO2)6 (mp-763680) 0.5282 0.000 5
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: N Cu_pv Ta_pv
Final Energy/Atom
-8.6955 eV
Corrected Energy
-34.7819 eV
-34.7819 eV = -34.7819 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 71136
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) tantalum nitride

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)