material

TaTe4Ir

ID:

mp-17287

DOI:

10.17188/1192433


Tags: Iridium tantalum telluride (1/1/4) High pressure experimental phase Tantalum iridium telluride

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
-0.362 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
8.62 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
Crystal System
orthorhombic

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]
CdS (mp-672) <0 0 1> <1 0 1> 0.001 184.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.009 177.5
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.015 290.0
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.023 215.7
GaSe (mp-1943) <1 0 0> <0 1 0> 0.027 269.6
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.028 184.0
BN (mp-984) <1 0 0> <0 0 1> 0.031 97.0
LaF3 (mp-905) <0 0 1> <1 0 1> 0.039 184.0
Te2W (mp-22693) <1 0 0> <0 1 1> 0.040 290.0
LaF3 (mp-905) <1 1 0> <1 0 1> 0.041 184.0
GaN (mp-804) <1 0 1> <0 1 1> 0.042 290.0
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.046 269.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.046 290.9
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.049 184.0
SiC (mp-11714) <0 0 1> <0 1 1> 0.051 290.0
SiC (mp-7631) <0 0 1> <0 1 1> 0.054 290.0
Cu (mp-30) <1 0 0> <0 1 0> 0.054 323.5
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.056 215.7
C (mp-66) <1 0 0> <0 1 0> 0.058 323.5
TiO2 (mp-390) <0 0 1> <0 1 1> 0.059 72.5
Mg (mp-153) <1 0 1> <0 1 0> 0.060 323.5
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.064 185.5
GaSe (mp-1943) <1 0 1> <0 1 0> 0.067 269.6
TiO2 (mp-390) <1 0 1> <0 1 0> 0.071 161.7
Mg (mp-153) <0 0 1> <0 1 0> 0.073 269.6
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.076 215.7
Si (mp-149) <1 1 0> <0 1 0> 0.078 215.7
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.085 269.6
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.087 269.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.089 339.4
CdS (mp-672) <1 0 1> <0 1 1> 0.090 290.0
ZnO (mp-2133) <0 0 1> <0 1 0> 0.091 323.5
AlN (mp-661) <0 0 1> <0 0 1> 0.103 339.4
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.107 290.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.107 177.5
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.115 269.6
WS2 (mp-224) <0 0 1> <0 1 0> 0.116 269.6
C (mp-48) <1 1 1> <0 0 1> 0.120 339.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.125 242.4
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.134 217.5
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.150 290.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.161 194.0
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.174 217.5
BN (mp-984) <0 0 1> <0 0 1> 0.178 242.4
GaP (mp-2490) <1 1 0> <0 1 0> 0.181 215.7
AlN (mp-661) <1 0 1> <0 0 1> 0.181 145.5
ZnO (mp-2133) <1 0 1> <0 1 0> 0.187 215.7
Cu (mp-30) <1 1 0> <0 0 1> 0.188 339.4
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.199 323.5
GaP (mp-2490) <1 0 0> <0 1 0> 0.200 215.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 6 21 0 0 0
6 8 5 0 0 0
21 5 97 0 0 0
0 0 0 6 0 0
0 0 0 0 32 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
12.1 -8.5 -2.1 0 0 0
-8.5 138.7 -5.9 0 0 0
-2.1 -5.9 11.1 0 0 0
0 0 0 166.1 0 0
0 0 0 0 31.5 0
0 0 0 0 0 286.4
Shear Modulus GV
19 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
11.50
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrI2 (mp-571279) 0.5355 0.000 2
ZrI2 (mp-570506) 0.5336 0.000 2
VTe2 (mp-11687) 0.5381 0.000 2
Te2Mo (mp-7459) 0.5600 0.016 2
ReS2 (mp-572758) 0.5355 0.000 2
Li2ZrF6 (mp-556176) 0.6063 0.051 3
Nb3IrSe8 (mp-675066) 0.5785 0.016 3
NbTe4Ir (mp-505164) 0.1524 0.000 3
Na3SbTe3 (mp-9191) 0.5455 0.372 3
K3BiTe3 (mp-29379) 0.6013 0.000 3
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: Te Ta_pv Ir
Final Energy/Atom
-5.9100 eV
Corrected Energy
-141.8391 eV
-141.8391 eV = -141.8391 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 657362
  • 73322
Submitted by
User remarks:
  • Iridium tantalum telluride (1/1/4)
  • High pressure experimental phase

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)