material

TaCo3

ID:

mp-7851

DOI:

10.17188/1307751


Tags: High pressure experimental phase Cobalt tantalum (3:1) - beta

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
FM
Formation Energy / Atom
-0.230 eV

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

Energy Above Hull / Atom
0.001 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
12.35 g/cm3

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

Decomposes To
TaCo3
Band Gap
0.010 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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> 0.000 277.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.002 290.5
GaN (mp-804) <0 0 1> <0 0 1> 0.007 277.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.010 207.8
AlN (mp-661) <0 0 1> <0 0 1> 0.012 161.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.015 300.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.023 300.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.040 277.0
GaN (mp-804) <1 0 1> <0 0 1> 0.064 323.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.073 167.7
Mg (mp-153) <1 0 1> <0 0 1> 0.083 323.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.104 69.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.106 23.1
C (mp-48) <0 0 1> <0 0 1> 0.119 69.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.155 277.0
ZnO (mp-2133) <1 1 0> <1 0 1> 0.175 298.6
Au (mp-81) <1 0 0> <0 0 1> 0.176 369.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.178 69.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.183 290.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.197 277.0
Au (mp-81) <1 1 0> <0 0 1> 0.199 369.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.199 277.0
Cu (mp-30) <1 1 0> <0 0 1> 0.203 92.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.222 300.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.231 193.7
Ag (mp-124) <1 1 0> <0 0 1> 0.231 369.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.232 277.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.234 346.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.236 300.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.256 92.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.277 346.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.279 92.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.279 300.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.285 300.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.285 230.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.290 346.3
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.309 290.5
Ag (mp-124) <1 0 0> <0 0 1> 0.325 369.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.336 138.5
GaN (mp-804) <1 0 0> <0 0 1> 0.340 184.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.348 207.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.349 23.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.364 207.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.381 346.3
Cu (mp-30) <1 1 1> <0 0 1> 0.389 23.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.427 92.3
TiO2 (mp-390) <1 0 0> <1 0 1> 0.428 298.6
KCl (mp-23193) <1 1 0> <1 0 0> 0.435 290.5
AlN (mp-661) <1 0 0> <0 0 1> 0.455 207.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.457 167.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
425 169 143 -10 0 0
169 425 143 10 0 0
143 143 460 0 0 0
-10 10 0 109 0 0
0 0 0 0 109 -10
0 0 0 0 -10 128
Compliance Tensor Sij (10-12Pa-1)
3 -1 -0.6 0.4 0 0
-1 3 -0.6 -0.4 0 0
-0.6 -0.6 2.6 0 0 0
0.4 -0.4 0 9.2 0 0
0 0 0 0 9.2 0.7
0 0 0 0 0.7 7.9
Shear Modulus GV
126 GPa
Bulk Modulus KV
247 GPa
Shear Modulus GR
123 GPa
Bulk Modulus KR
247 GPa
Shear Modulus GVRH
125 GPa
Bulk Modulus KVRH
247 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg14MnW (mp-1028073) 0.1762 0.285 3
YMg6Nb (mp-1022736) 0.1817 0.222 3
LiMg6Mo (mp-1021405) 0.1900 0.179 3
Mg6CdW (mp-1017021) 0.1837 0.316 3
ZrTi2Ni9 (mp-1095547) 0.1691 0.020 3
Cr8Ni50Mo15W2 (mp-767372) 0.4110 0.030 4
CrFeCoNi (mp-1012640) 0.3730 0.060 4
CrFeCoNi (mp-1096923) 0.3298 0.132 4
HfNi3 (mp-12174) 0.0936 0.000 2
Mg7Fe (mp-1016317) 0.1793 0.222 2
Mg7Mn (mp-1016282) 0.1906 0.264 2
Mg7W (mp-1016269) 0.1888 0.294 2
HfNi3 (mp-7285) 0.0664 0.002 2
Tl (mp-972351) 0.3789 0.015 1
Hg (mp-569360) 0.4095 0.002 1
Si (mp-1094057) 0.4320 0.501 1
Pr (mp-1059528) 0.4316 0.006 1
Pr (mp-1009594) 0.4351 0.036 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Co Ta_pv
Final Energy/Atom
-8.5266 eV
Corrected Energy
-102.3193 eV
-102.3193 eV = -102.3193 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24581
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt tantalum (3:1) - beta

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)