material

TaCo2

ID:

mp-570430

DOI:

10.17188/1275699


Tags: Cobalt tantalum (2/1) - alpha

Material Details

Final Magnetic Moment
0.517 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.211 eV

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

Energy Above Hull / Atom
0.026 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
13.02 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 1 1> <0 0 1> 0.006 255.2
Al (mp-134) <1 1 1> <0 0 1> 0.012 255.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.020 184.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.025 128.0
BN (mp-984) <0 0 1> <0 0 1> 0.028 137.4
C (mp-48) <1 0 0> <1 1 0> 0.036 192.0
Mg (mp-153) <0 0 1> <0 0 1> 0.038 78.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.043 128.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.049 137.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.054 255.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.057 176.7
AlN (mp-661) <0 0 1> <0 0 1> 0.058 58.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.068 332.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.073 295.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.074 128.0
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.075 209.2
Si (mp-149) <1 1 0> <1 1 0> 0.086 128.0
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.090 292.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.095 128.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.097 256.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.110 78.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.111 78.5
Ag (mp-124) <1 0 0> <0 0 1> 0.113 137.4
LiF (mp-1138) <1 0 0> <1 1 1> 0.118 67.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.121 157.0
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.127 133.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.151 128.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.169 184.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.190 58.9
Ag (mp-124) <1 1 0> <0 0 1> 0.203 98.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.206 58.9
Au (mp-81) <1 1 0> <0 0 1> 0.210 98.1
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.210 256.1
KCl (mp-23193) <1 1 0> <1 0 1> 0.214 292.9
Au (mp-81) <1 0 0> <0 0 1> 0.220 137.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.234 184.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.245 110.9
C (mp-48) <1 1 1> <0 0 1> 0.254 235.5
Mg (mp-153) <1 0 1> <1 0 1> 0.260 167.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.265 221.8
InSb (mp-20012) <1 1 0> <0 0 1> 0.276 314.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.281 184.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.284 221.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.286 184.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.296 176.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.298 192.0
CdTe (mp-406) <1 1 0> <0 0 1> 0.300 314.1
BN (mp-984) <1 0 0> <1 1 0> 0.306 192.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.321 235.5
Mg (mp-153) <1 1 1> <1 1 1> 0.337 267.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
367 127 152 0 0 0
127 367 152 0 0 0
152 152 403 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 120
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.8 -1 0 0 0
-0.8 3.4 -1 0 0 0
-1 -1 3.2 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 8.3
Shear Modulus GV
98 GPa
Bulk Modulus KV
222 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
221 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
222 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Co
Final Energy/Atom
-8.9023 eV
Corrected Energy
-106.8276 eV
-106.8276 eV = -106.8276 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108151

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)