material

TaC

ID:

mp-1009832

DOI:

10.17188/1326312


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
-0.059 eV

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

Energy Above Hull / Atom
0.520 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
11.31 g/cm3

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

Decomposes To
TaC
Band Gap
0.052 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]
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.000 324.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 283.9
C (mp-66) <1 1 0> <1 1 0> 0.000 198.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 121.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 298.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.003 283.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.007 210.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.015 132.4
CdS (mp-672) <1 1 0> <1 1 0> 0.022 99.3
Cu (mp-30) <1 0 0> <1 0 0> 0.034 117.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.044 280.9
Al (mp-134) <1 0 0> <1 0 0> 0.046 210.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.049 210.7
AlN (mp-661) <0 0 1> <1 1 1> 0.056 162.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.063 280.9
C (mp-48) <0 0 1> <1 1 1> 0.064 162.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.069 264.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.071 231.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.073 210.7
GaN (mp-804) <1 1 0> <1 1 0> 0.076 264.9
Au (mp-81) <1 1 0> <1 1 0> 0.092 99.3
Au (mp-81) <1 1 1> <1 1 1> 0.092 121.7
GaN (mp-804) <1 0 1> <1 1 1> 0.096 283.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.110 117.1
InP (mp-20351) <1 1 0> <1 1 0> 0.121 99.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.127 264.9
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.133 283.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.143 132.4
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.143 132.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.150 162.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.152 280.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.155 210.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.164 280.9
Mg (mp-153) <0 0 1> <1 1 0> 0.173 132.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.190 298.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.202 121.7
CdS (mp-672) <1 1 1> <1 0 0> 0.204 210.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.205 162.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.214 162.2
Ag (mp-124) <1 1 0> <1 1 0> 0.224 99.3
Ag (mp-124) <1 1 1> <1 1 1> 0.225 121.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.248 351.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.257 298.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.260 351.2
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.263 231.8
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.289 187.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.303 187.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.316 264.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.341 264.9
C (mp-66) <1 0 0> <1 0 0> 0.342 117.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
325 175 175 0 0 0
175 325 175 0 0 0
175 175 325 0 0 0
0 0 0 86 0 0
0 0 0 0 86 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.7 -1.7 0 0 0
-1.7 4.9 -1.7 0 0 0
-1.7 -1.7 4.9 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 11.7
Shear Modulus GV
81 GPa
Bulk Modulus KV
225 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
225 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
225 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ta_pv C
Final Energy/Atom
-10.5989 eV
Corrected Energy
-21.1978 eV
-21.1978 eV = -21.1978 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)