material

Ta3AlC2
ID:

mp-569568
DOI:

10.17188/1275159

Tags: Tantalum aluminium carbide (3/1/2)

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
-0.569 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
12.25 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 249399 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

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> 0.001 100.3
Cu (mp-30) <1 1 1> <0 0 1> 0.001 158.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.009 167.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.015 317.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.019 158.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.023 158.7
Ag (mp-124) <1 1 1> <0 0 1> 0.028 208.9
SiC (mp-11714) <1 1 1> <0 0 1> 0.030 275.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.042 33.4
ZnO (mp-2133) <1 1 1> <0 0 1> 0.047 284.1
CdS (mp-672) <1 0 1> <0 0 1> 0.050 292.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.056 75.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.061 8.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.068 158.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.071 8.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.072 267.4
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.074 125.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.075 267.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.076 158.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.077 75.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.082 200.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.090 133.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.091 108.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.098 133.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.099 175.5
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.099 267.4
AlN (mp-661) <1 1 1> <0 0 1> 0.109 142.0
SiC (mp-7631) <1 0 0> <0 0 1> 0.116 233.9
Au (mp-81) <1 1 1> <0 0 1> 0.119 208.9
GaN (mp-804) <0 0 1> <0 0 1> 0.124 108.6
TiO2 (mp-390) <1 1 0> <1 1 0> 0.149 103.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.166 25.1
BN (mp-984) <1 1 1> <1 0 1> 0.169 302.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.172 167.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.178 75.2
Ni (mp-23) <1 1 1> <0 0 1> 0.184 259.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.194 83.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.209 267.4
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.213 233.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.214 325.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.217 75.2
AlN (mp-661) <1 0 1> <0 0 1> 0.233 125.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.234 142.0
AlN (mp-661) <0 0 1> <0 0 1> 0.253 8.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.266 267.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.268 108.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.280 259.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.280 175.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.284 33.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.287 334.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
447 121 125 0 0 0
121 447 125 0 0 0
125 125 386 0 0 0
0 0 0 167 0 0
0 0 0 0 167 0
0 0 0 0 0 163
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.5 -0.7 0 0 0
-0.5 2.6 -0.7 0 0 0
-0.7 -0.7 3 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6.1
Shear Modulus GV
160 GPa
Bulk Modulus KV
225 GPa
Shear Modulus GR
159 GPa
Bulk Modulus KR
224 GPa
Shear Modulus GVRH
159 GPa
Bulk Modulus KVRH
225 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb3AlC2 (mp-996161) 0.0381 0.000 3
AlV4C3 (mp-569458) 0.2354 0.012 3
Ti4AlN3 (mp-568934) 0.2328 0.000 3
Ta4AlC3 (mp-3802) 0.1932 0.000 3
Nb4AlC3 (mp-3103) 0.1989 0.007 3
Co3H (mp-1025425) 0.5774 0.000 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 Al C
Final Energy/Atom
-10.1977 eV
Corrected Energy
-122.3720 eV
-122.3720 eV = -122.3720 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 249399
Submitted by
User remarks:
  • Tantalum aluminium carbide (3/1/2)

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)