material

TaC

ID:

mp-1086

DOI:

10.17188/1187404


Tags: Tantalum carbide (1/1) Tantalum(IV) carbide

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
Unknown
Formation Energy / Atom
-0.579 eV

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

Energy Above Hull / Atom
0.000 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
14.23 g/cm3

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

Decomposes To
Stable
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbS (mp-21276) <1 0 0> <1 0 0> 0.017 180.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.017 80.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.043 139.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.047 85.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.052 85.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.054 255.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.055 301.3
Mg (mp-153) <1 0 0> <1 0 0> 0.075 100.4
Al (mp-134) <1 1 0> <1 1 0> 0.078 255.7
Si (mp-149) <1 1 0> <1 1 0> 0.078 85.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.084 180.8
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.087 227.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.088 85.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.089 255.7
Mg (mp-153) <1 1 0> <1 1 1> 0.090 174.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.091 160.7
WS2 (mp-224) <1 1 0> <1 1 1> 0.099 313.2
Mg (mp-153) <0 0 1> <1 1 1> 0.112 34.8
InP (mp-20351) <1 1 1> <1 1 1> 0.116 243.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.130 85.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.172 180.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.178 80.4
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.180 174.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.182 255.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.185 301.3
Te2W (mp-22693) <1 0 1> <1 1 0> 0.188 198.9
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.220 139.2
Mg (mp-153) <1 1 1> <1 1 1> 0.233 243.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.236 104.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.245 34.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.247 34.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.261 255.7
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.283 227.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.288 255.7
LaF3 (mp-905) <1 1 0> <1 1 1> 0.291 278.4
AlN (mp-661) <1 0 0> <1 0 0> 0.293 221.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.294 227.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.295 139.2
AlN (mp-661) <1 1 0> <1 0 0> 0.303 301.3
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.304 140.6
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.307 243.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.315 160.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.328 301.3
Al (mp-134) <1 0 0> <1 0 0> 0.334 80.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.343 312.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.383 284.1
GaN (mp-804) <1 0 0> <1 0 0> 0.396 100.4
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.399 174.0
Cu (mp-30) <1 1 1> <1 1 0> 0.404 113.6
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.409 113.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
708 132 132 0 0 0
132 708 132 0 0 0
132 132 708 0 0 0
0 0 0 176 0 0
0 0 0 0 176 0
0 0 0 0 0 176
Compliance Tensor Sij (10-12Pa-1)
1.5 -0.2 -0.2 0 0 0
-0.2 1.5 -0.2 0 0 0
-0.2 -0.2 1.5 0 0 0
0 0 0 5.7 0 0
0 0 0 0 5.7 0
0 0 0 0 0 5.7
Shear Modulus GV
221 GPa
Bulk Modulus KV
324 GPa
Shear Modulus GR
208 GPa
Bulk Modulus KR
324 GPa
Shear Modulus GVRH
215 GPa
Bulk Modulus KVRH
324 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: C Ta_pv
Final Energy/Atom
-11.1186 eV
Corrected Energy
-22.2372 eV
-22.2372 eV = -22.2372 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 159875
  • 159876
  • 159877
  • 159878
  • 159879
  • 155163
  • 43525
  • 618838
  • 618846
  • 618825
  • 601144
  • 618847
  • 618818
  • 618820
  • 618823
  • 618828
  • 26956
  • 618829
  • 618830
  • 618831
  • 618832
  • 44497
  • 618835
  • 618836
  • 618837
  • 53974
  • 618839
  • 618841
  • 618843
  • 618844
  • 618845
  • 77406
  • 38239
  • 618848
  • 618833
  • 180601

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)