material

TaCoSb

ID:

mp-31459

DOI:

10.17188/1205674


Tags: Tantalum cobalt antimonide (1/1/1)

Material Details

Final Magnetic Moment
0.021 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-0.124 eV

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

Energy Above Hull / Atom
0.097 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
11.30 g/cm3

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

Decomposes To
TaCo + CoSb3 + 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 107128 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 61.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 61.7
Ni (mp-23) <1 0 0> <1 0 0> 0.005 320.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.006 320.6
InP (mp-20351) <1 1 1> <1 1 1> 0.016 61.7
InP (mp-20351) <1 1 0> <1 1 0> 0.017 50.4
InP (mp-20351) <1 0 0> <1 0 0> 0.017 35.6
Mg (mp-153) <0 0 1> <1 1 1> 0.017 61.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.029 249.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.031 285.0
CdS (mp-672) <0 0 1> <1 1 1> 0.044 61.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.060 185.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.061 151.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.072 213.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.090 320.6
MgO (mp-1265) <1 1 1> <1 0 0> 0.095 249.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.115 178.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.117 178.1
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.125 185.1
AlN (mp-661) <1 0 1> <1 1 0> 0.133 251.9
PbS (mp-21276) <1 1 1> <1 1 1> 0.133 61.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.135 50.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.139 142.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.141 35.6
C (mp-48) <0 0 1> <1 1 0> 0.150 251.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.151 178.1
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.153 249.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.161 151.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.171 302.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.174 356.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.175 356.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.177 285.0
AlN (mp-661) <1 1 1> <1 1 0> 0.182 201.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.184 178.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.190 61.7
C (mp-66) <1 1 0> <1 1 0> 0.190 201.5
GaN (mp-804) <0 0 1> <1 1 0> 0.191 251.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.199 320.6
AlN (mp-661) <1 1 0> <1 1 0> 0.211 302.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.235 302.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.238 320.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.288 71.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.296 50.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.300 201.5
LaF3 (mp-905) <0 0 1> <1 1 1> 0.301 185.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.304 308.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.307 35.6
GaN (mp-804) <1 0 1> <1 0 0> 0.351 213.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.380 285.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.383 285.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
271 109 109 0 0 0
109 271 109 0 0 0
109 109 271 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.4 -1.4 0 0 0
-1.4 4.8 -1.4 0 0 0
-1.4 -1.4 4.8 0 0 0
0 0 0 19.6 0 0
0 0 0 0 19.6 0
0 0 0 0 0 19.6
Shear Modulus GV
63 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ScSbPt (mp-7173) 0.0000 0.000 3
MgAgAs (mp-3477) 0.0000 0.170 3
VSbRu (mp-31455) 0.0000 0.025 3
TmSbPt (mp-16314) 0.0000 0.000 3
ErSbPd (mp-11836) 0.0000 0.000 3
PrH2 (mp-24095) 0.0000 0.000 2
Li2S (mp-1153) 0.0000 0.000 2
PRh2 (mp-2732) 0.0000 0.000 2
In2Pt (mp-22682) 0.0000 0.000 2
VH2 (mp-24728) 0.0000 0.000 2
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: Ta_pv Co Sb
Final Energy/Atom
-7.8225 eV
Corrected Energy
-23.4674 eV
-23.4674 eV = -23.4674 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107128
Submitted by
User remarks:
  • Tantalum cobalt antimonide (1/1/1)

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)