material

TaGaCo2
ID:

mp-30555
DOI:

10.17188/1204948

Tags: Cobalt gallium tantalum (2/1/1)

Material Details

Final Magnetic Moment
1.994 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
-0.360 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
11.56 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 102451 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Ni (mp-23) <1 0 0> <1 0 0> 0.001 319.7
InP (mp-20351) <1 0 0> <1 0 0> 0.001 35.5
InP (mp-20351) <1 1 0> <1 1 0> 0.001 50.2
InP (mp-20351) <1 1 1> <1 1 1> 0.001 61.5
Mg (mp-153) <0 0 1> <1 1 1> 0.002 61.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.006 284.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.009 61.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.010 61.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.010 248.7
CdS (mp-672) <0 0 1> <1 1 1> 0.014 61.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.018 319.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.023 150.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.023 184.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.044 319.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.052 177.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.056 177.6
AlN (mp-661) <1 0 1> <1 1 0> 0.068 251.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.075 177.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.097 177.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.099 301.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.108 248.7
C (mp-66) <1 1 0> <1 1 0> 0.114 200.9
GaN (mp-804) <0 0 1> <1 1 0> 0.116 251.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.117 213.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.117 319.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.119 61.5
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.121 184.6
AlN (mp-661) <1 1 1> <1 1 0> 0.124 200.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.134 319.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.154 200.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.174 184.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.176 184.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.190 142.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.192 35.5
AlN (mp-661) <1 1 0> <1 1 0> 0.203 301.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.206 50.2
LaF3 (mp-905) <0 0 1> <1 1 1> 0.209 184.6
GaN (mp-804) <1 0 1> <1 0 0> 0.210 213.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.211 61.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.232 150.7
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.234 307.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.238 284.2
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.274 248.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.300 301.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.301 284.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.317 284.2
Cu (mp-30) <1 1 0> <1 1 0> 0.323 150.7
Ni (mp-23) <1 1 0> <1 1 0> 0.331 301.4
GaTe (mp-542812) <0 0 1> <1 1 0> 0.340 150.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.346 71.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
272 167 167 0 0 0
167 272 167 0 0 0
167 167 272 0 0 0
0 0 0 119 0 0
0 0 0 0 119 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
6.9 -2.6 -2.6 0 0 0
-2.6 6.9 -2.6 0 0 0
-2.6 -2.6 6.9 0 0 0
0 0 0 8.4 0 0
0 0 0 0 8.4 0
0 0 0 0 0 8.4
Shear Modulus GV
92 GPa
Bulk Modulus KV
202 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
202 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
0.86
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ErInAg2 (mp-30340) 0.0000 0.000 3
Li2GaIr (mp-31441) 0.0000 0.000 3
AlVFe2 (mp-5778) 0.0000 0.000 3
NbCo2Sn (mp-4583) 0.0000 0.119 3
LiIn2Ir (mp-31208) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.028 4
VGaFeCo (mp-1066581) 0.0000 0.029 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
Rb3Bi (mp-23304) 0.0000 0.028 2
LaMg3 (mp-2306) 0.0000 0.063 2
LiGa (mp-1307) 0.0000 0.000 2
Li3Hg (mp-1646) 0.0000 0.000 2
NaTl (mp-1564) 0.0000 0.000 2
Eu (mp-20071) 0.0000 0.085 1
Ba (mp-122) 0.0000 0.000 1
Ce (mp-10024) 0.0000 0.228 1
Np (mp-10207) 0.0000 0.447 1
Gd (mp-11421) 0.0000 0.088 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: Ta_pv Ga_d Co
Final Energy/Atom
-7.6357 eV
Corrected Energy
-30.5428 eV
Uncorrected energy = -30.5428 eV Corrected energy = -30.5428 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 102451
Submitted by
User remarks:
  • Cobalt gallium tantalum (2/1/1)

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)