material

Ta2AlC

ID:

mp-1025441

DOI:

10.17188/1355435


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

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
-0.525 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
11.48 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
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 158.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.006 33.3
Cu (mp-30) <1 1 1> <0 0 1> 0.006 158.2
C (mp-48) <0 0 1> <0 0 1> 0.007 99.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.011 129.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.011 74.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.013 8.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.016 158.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.018 8.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.021 166.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.025 199.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.029 108.2
GaN (mp-804) <0 0 1> <0 0 1> 0.045 108.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.046 199.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.060 158.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.070 266.4
Ag (mp-124) <1 1 1> <0 0 1> 0.072 208.1
CdS (mp-672) <1 0 1> <0 0 1> 0.079 291.4
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.081 266.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.081 266.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.089 158.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.097 345.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.099 233.1
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.100 216.0
AlN (mp-661) <1 1 1> <0 0 1> 0.112 141.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.120 133.2
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.124 124.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.124 174.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.131 74.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.134 108.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.135 233.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.136 158.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.139 166.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.145 33.3
GaTe (mp-542812) <1 0 0> <0 0 1> 0.148 133.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.149 174.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.150 116.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.158 43.2
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.162 216.0
AlN (mp-661) <1 0 1> <0 0 1> 0.164 124.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.164 291.4
Ge (mp-32) <1 1 1> <0 0 1> 0.170 58.3
BN (mp-984) <1 1 1> <0 0 1> 0.172 308.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.182 183.2
Au (mp-81) <1 1 1> <0 0 1> 0.189 208.1
Cu (mp-30) <1 1 0> <0 0 1> 0.208 166.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.210 233.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.211 208.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.221 233.1
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.231 208.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
336 114 129 0 -0 0
114 336 129 0 0 0
129 129 327 0 0 0
0 0 0 149 0 0
0 0 0 0 149 0
0 0 0 0 0 111
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.8 -1.1 0 0 0
-0.8 3.7 -1.1 0 0 0
-1.1 -1.1 3.9 0 0 0
0 0 0 6.7 0 0
0 0 0 0 6.7 0
0 0 0 0 0 9
Shear Modulus GV
124 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
120 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
122 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Al C
Final Energy/Atom
-9.6948 eV
Corrected Energy
-77.5585 eV
-77.5585 eV = -77.5585 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 606258
User remarks:
  • Pauling file
  • MP user submission

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)