material

TaCo2

ID:

mp-1799

DOI:

10.17188/1192823


Tags: Cobalt tantalum (2/1)

Material Details

Final Magnetic Moment
1.315 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
-0.216 eV

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

Energy Above Hull / Atom
0.021 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
13.03 g/cm3

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

Decomposes To
TaCo3 + Ta2Co
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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 90.5
Au (mp-81) <1 0 0> <1 0 0> 0.001 226.4
BN (mp-984) <0 0 1> <1 1 1> 0.001 235.2
Ni (mp-23) <1 1 0> <1 1 0> 0.012 192.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.023 226.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.024 128.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.027 181.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.035 128.0
Ag (mp-124) <1 0 0> <1 0 0> 0.038 226.4
Mg (mp-153) <0 0 1> <1 1 1> 0.065 78.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.075 128.0
Al (mp-134) <1 1 0> <1 1 0> 0.093 256.1
Si (mp-149) <1 1 0> <1 1 0> 0.093 128.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.103 128.0
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.143 156.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.148 235.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.163 226.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.166 226.4
WS2 (mp-224) <1 0 1> <1 1 0> 0.181 320.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.184 192.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.185 192.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.192 256.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.212 256.1
LaF3 (mp-905) <0 0 1> <1 1 1> 0.254 313.7
GaN (mp-804) <0 0 1> <1 1 0> 0.260 320.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.263 320.1
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.264 235.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.265 226.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.276 320.1
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.277 320.1
C (mp-66) <1 0 0> <1 0 0> 0.284 226.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.322 192.1
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.337 256.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.340 320.1
Cu (mp-30) <1 0 0> <1 0 0> 0.347 226.4
Si (mp-149) <1 1 1> <1 1 0> 0.350 256.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.358 316.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.359 320.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.359 192.1
WS2 (mp-224) <1 1 1> <1 1 0> 0.360 320.1
Mg (mp-153) <1 1 0> <1 1 0> 0.392 256.1
AlN (mp-661) <1 0 1> <1 1 0> 0.421 320.1
Ag (mp-124) <1 1 0> <1 1 0> 0.435 192.1
CdS (mp-672) <1 0 0> <1 0 0> 0.449 226.4
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.449 313.7
InP (mp-20351) <1 0 0> <1 0 0> 0.452 181.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.454 78.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.492 313.7
Ni (mp-23) <1 0 0> <1 0 0> 0.503 226.4
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.504 256.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
383 174 174 0 0 0
174 383 174 0 0 0
174 174 383 0 0 0
0 0 0 131 0 0
0 0 0 0 131 0
0 0 0 0 0 131
Compliance Tensor Sij (10-12Pa-1)
3.6 -1.1 -1.1 0 0 0
-1.1 3.6 -1.1 0 0 0
-1.1 -1.1 3.6 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 7.7
Shear Modulus GV
120 GPa
Bulk Modulus KV
243 GPa
Shear Modulus GR
119 GPa
Bulk Modulus KR
243 GPa
Shear Modulus GVRH
120 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Co Ta_pv
Final Energy/Atom
-8.9074 eV
Corrected Energy
-53.4443 eV
-53.4443 eV = -53.4443 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102688
  • 625344
  • 625347
  • 625321
  • 625328
  • 625331
  • 625342
  • 625343

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)