material

TaAlCo2

ID:

mp-3340

DOI:

10.17188/1206574


Tags: Aluminium cobalt tantalum (1/2/1)

Material Details

Final Magnetic Moment
1.993 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
-0.465 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
10.24 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]
Mg (mp-153) <0 0 1> <1 1 1> 0.000 61.4
InP (mp-20351) <1 0 0> <1 0 0> 0.000 35.5
InP (mp-20351) <1 1 0> <1 1 0> 0.000 50.2
InP (mp-20351) <1 1 1> <1 1 1> 0.000 61.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 283.8
Ni (mp-23) <1 0 0> <1 0 0> 0.004 319.3
CdS (mp-672) <0 0 1> <1 1 1> 0.006 61.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.012 150.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.012 184.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.016 248.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.019 61.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.020 61.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.030 319.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.035 319.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.037 177.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.057 177.4
AlN (mp-661) <1 0 1> <1 1 0> 0.066 250.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.076 177.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.076 301.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.078 177.4
C (mp-66) <1 1 0> <1 1 0> 0.090 200.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.093 61.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.100 319.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.110 319.3
AlN (mp-661) <1 1 1> <1 1 0> 0.115 200.7
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.126 184.3
GaN (mp-804) <0 0 1> <1 1 0> 0.143 250.9
MgO (mp-1265) <1 1 1> <1 0 0> 0.143 248.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.143 184.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.145 184.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.149 212.9
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.167 200.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.175 184.3
GaN (mp-804) <1 0 1> <1 0 0> 0.186 212.9
AlN (mp-661) <1 1 0> <1 1 0> 0.191 301.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.210 283.8
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.211 307.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.233 141.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.235 35.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.249 50.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.253 61.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.269 283.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.278 150.5
Cu (mp-30) <1 1 0> <1 1 0> 0.283 150.5
Ni (mp-23) <1 1 0> <1 1 0> 0.291 301.0
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.307 248.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.320 177.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.336 283.8
Au (mp-81) <1 0 0> <1 0 0> 0.340 35.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.357 301.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
296 156 156 0 0 0
156 296 156 0 0 0
156 156 296 0 0 0
0 0 0 123 0 0
0 0 0 0 123 0
0 0 0 0 0 123
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.8 -1.8 0 0 0
-1.8 5.3 -1.8 0 0 0
-1.8 -1.8 5.3 0 0 0
0 0 0 8.1 0 0
0 0 0 0 8.1 0
0 0 0 0 0 8.1
Shear Modulus GV
102 GPa
Bulk Modulus KV
203 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Co Ta_pv
Final Energy/Atom
-7.9205 eV
Corrected Energy
-31.6818 eV
-31.6818 eV = -31.6818 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57634
  • 606667

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)