material

Ta2Co

ID:

mp-574

DOI:

10.17188/1276540


Tags: Cobalt tantalum (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
Unknown
Formation Energy / Atom
-0.251 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
14.94 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.003 188.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.007 150.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.018 86.3
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.018 86.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.020 225.6
LiF (mp-1138) <1 1 1> <1 1 0> 0.038 86.3
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.039 259.0
Si (mp-149) <1 0 0> <0 0 1> 0.044 150.4
C (mp-48) <1 1 1> <1 0 0> 0.047 305.2
Mg (mp-153) <1 1 1> <0 0 1> 0.048 150.4
Mg (mp-153) <1 0 0> <1 0 0> 0.049 183.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.051 150.4
Ge (mp-32) <1 0 0> <0 0 1> 0.053 300.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.055 152.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.056 152.6
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.062 213.6
BN (mp-984) <1 0 1> <1 0 1> 0.068 242.2
SiC (mp-7631) <0 0 1> <1 1 0> 0.071 259.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.077 229.0
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.077 150.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.077 150.4
C (mp-48) <0 0 1> <1 0 0> 0.079 183.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.080 259.0
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.081 145.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.089 91.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.099 305.2
TePb (mp-19717) <1 0 0> <1 1 1> 0.102 171.7
SiC (mp-11714) <1 0 0> <0 0 1> 0.135 188.0
WS2 (mp-224) <1 0 1> <1 1 1> 0.138 229.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.149 300.8
BN (mp-984) <0 0 1> <1 0 0> 0.156 152.6
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.159 171.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.164 263.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.165 150.4
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.166 305.2
Ni (mp-23) <1 1 0> <1 1 0> 0.167 86.3
C (mp-48) <1 0 0> <1 0 1> 0.171 96.9
InAs (mp-20305) <1 1 0> <1 0 0> 0.177 213.6
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.180 43.2
Ni (mp-23) <1 1 1> <1 1 0> 0.187 43.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.204 305.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.210 213.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.213 305.2
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.215 188.0
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.218 302.1
Mg (mp-153) <1 0 1> <1 0 0> 0.218 335.7
GaN (mp-804) <1 0 0> <1 0 0> 0.226 183.1
ZnO (mp-2133) <0 0 1> <1 1 0> 0.233 129.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.233 300.8
SiC (mp-11714) <1 0 1> <1 1 1> 0.249 229.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
378 144 144 0 0 0
144 345 177 0 0 0
144 177 345 0 0 0
0 0 0 57 0 0
0 0 0 0 74 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.9 -0.9 0 0 0
-0.9 4.2 -1.8 0 0 0
-0.9 -1.8 4.2 0 0 0
0 0 0 17.4 0 0
0 0 0 0 13.6 0
0 0 0 0 0 13.6
Shear Modulus GV
81 GPa
Bulk Modulus KV
222 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
222 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
222 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Co Ta_pv
Final Energy/Atom
-10.5228 eV
Corrected Energy
-63.1369 eV
-63.1369 eV = -63.1369 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625336
  • 625322
  • 102815

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)