material

Ta4AlC3

ID:

mp-3803

DOI:

10.17188/1207457


Tags: Tantalum aluminium carbide (4/1/3) Tantalum aluminium carbide (4/1/3) - beta

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
-0.503 eV

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

Energy Above Hull / Atom
0.072 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
12.66 g/cm3

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

Decomposes To
Ta4AlC3
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
C (mp-48) <0 0 1> <0 0 1> 0.004 100.4
Cu (mp-30) <1 1 1> <0 0 1> 0.005 158.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.009 167.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.014 158.9
Ag (mp-124) <1 1 1> <0 0 1> 0.017 209.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.019 317.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.029 158.9
ZnO (mp-2133) <1 1 1> <0 0 1> 0.037 284.3
CdS (mp-672) <1 0 1> <0 0 1> 0.039 292.7
SiC (mp-11714) <1 1 1> <0 0 1> 0.040 276.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.056 33.5
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.056 125.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.057 158.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.059 75.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.068 267.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.068 267.6
GaTe (mp-542812) <1 0 0> <0 0 1> 0.070 133.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.072 75.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.077 8.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.081 133.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.084 175.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.085 158.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.088 200.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.088 8.4
AlN (mp-661) <1 1 1> <0 0 1> 0.093 142.2
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.095 267.6
Au (mp-81) <1 1 1> <0 0 1> 0.095 209.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.110 108.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.136 25.1
GaN (mp-804) <0 0 1> <0 0 1> 0.146 108.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.148 75.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.153 167.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.161 83.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.164 76.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.178 267.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.183 75.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.203 158.9
SiC (mp-7631) <1 0 1> <0 0 1> 0.206 142.2
Ni (mp-23) <1 1 1> <0 0 1> 0.210 259.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.211 326.2
AlN (mp-661) <0 0 1> <0 0 1> 0.216 8.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.223 230.1
AlN (mp-661) <1 0 1> <0 0 1> 0.229 125.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.229 267.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.245 259.3
GaN (mp-804) <1 0 0> <1 0 0> 0.258 153.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.262 234.2
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.268 167.3
Ge (mp-32) <1 1 0> <0 0 1> 0.273 234.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.278 234.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
447 134 139 0 0 0
134 447 139 0 0 0
139 139 418 0 0 0
0 0 0 137 0 0
0 0 0 0 137 0
0 0 0 0 0 157
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.6 -0.7 0 0 0
-0.6 2.6 -0.7 0 0 0
-0.7 -0.7 2.9 0 0 0
0 0 0 7.3 0 0
0 0 0 0 7.3 0
0 0 0 0 0 6.4
Shear Modulus GV
146 GPa
Bulk Modulus KV
238 GPa
Shear Modulus GR
146 GPa
Bulk Modulus KR
237 GPa
Shear Modulus GVRH
146 GPa
Bulk Modulus KVRH
237 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C Al Ta_pv
Final Energy/Atom
-10.3582 eV
Corrected Energy
-165.7313 eV
-165.7313 eV = -165.7313 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 159456
  • 157843
  • 162686

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)