material

Ta2CdBi

ID:

mp-631451

DOI:

10.17188/1279156


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
Non-magnetic
Formation Energy / Atom
0.776 eV

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

Energy Above Hull / Atom
0.776 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
13.17 g/cm3

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

Decomposes To
Cd + Ta + Bi
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

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <1 0 0> 294.9
AlN (mp-661) <1 0 0> <1 0 0> 245.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 245.7
GaAs (mp-2534) <1 1 0> <1 1 0> 139.0
GaAs (mp-2534) <1 1 1> <1 1 0> 278.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 196.6
GaN (mp-804) <0 0 1> <1 0 0> 245.7
GaN (mp-804) <1 0 1> <1 0 0> 344.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 344.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 208.5
KCl (mp-23193) <1 0 0> <1 0 0> 196.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 278.0
DyScO3 (mp-31120) <0 1 1> <1 1 0> 278.0
DyScO3 (mp-31120) <1 0 1> <1 1 1> 170.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 245.7
InAs (mp-20305) <1 0 0> <1 0 0> 196.6
InAs (mp-20305) <1 1 0> <1 1 0> 208.5
InAs (mp-20305) <1 1 1> <1 1 1> 255.4
CdS (mp-672) <1 0 0> <1 0 0> 147.4
Ag (mp-124) <1 1 0> <1 1 0> 278.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 139.0
ZnSe (mp-1190) <1 1 1> <1 1 0> 278.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 69.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 85.1
Ag (mp-124) <1 1 1> <1 0 0> 147.4
CdS (mp-672) <1 1 0> <1 1 0> 208.5
LiF (mp-1138) <1 1 0> <1 1 0> 69.5
LiF (mp-1138) <1 1 1> <1 1 1> 85.1
Al (mp-134) <1 1 0> <1 1 0> 69.5
Al (mp-134) <1 1 1> <1 1 1> 85.1
SiC (mp-7631) <0 0 1> <1 1 1> 255.4
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 255.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 245.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 208.5
MgO (mp-1265) <1 1 0> <1 1 0> 208.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 344.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 344.0
C (mp-66) <1 0 0> <1 1 1> 255.4
C (mp-66) <1 1 1> <1 0 0> 344.0
Mg (mp-153) <1 1 1> <1 0 0> 245.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 196.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 278.0
C (mp-66) <1 1 0> <1 0 0> 245.7
GdScO3 (mp-5690) <1 0 1> <1 1 1> 170.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 245.7
PbSe (mp-2201) <1 1 1> <1 1 1> 255.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 278.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 278.0
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 208.5
PbS (mp-21276) <1 1 0> <1 1 0> 208.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
15 149 149 0 0 0
149 15 149 0 0 0
149 149 15 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
-3.9 3.6 3.6 0 0 0
3.6 -3.9 3.6 0 0 0
3.6 3.6 -3.9 0 0 0
0 0 0 197.9 0 0
0 0 0 0 197.9 0
0 0 0 0 0 197.9
Shear Modulus GV
-24 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
-7 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
-18.38
Poisson's Ratio
0.54

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
DyYTl2 (mp-979434) 0.0000 0.002 3
Be2HgTe (mp-631516) 0.0000 0.987 3
TeOsCl2 (mp-631398) 0.0000 1.148 3
SiTe2Os (mp-631362) 0.0000 0.999 3
Dy2RuRh (mp-865222) 0.0000 0.000 3
TiFeCoAs (mp-998974) 0.0000 0.146 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
AlVFeCo (mp-1008530) 0.0000 0.027 4
Sr3Yb (mp-981378) 0.0000 0.026 2
Rb3V (mp-974743) 0.0000 0.919 2
Fe3Si (mp-910968) 0.0000 0.000 2
K3Re (mp-1066388) 0.0000 1.502 2
Mg3Cd (mp-1038832) 0.0000 0.044 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 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 Cd Bi
Final Energy/Atom
-6.3548 eV
Corrected Energy
-25.4193 eV
-25.4193 eV = -25.4193 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)