material

TaTe4Ir

ID:

mp-17287

DOI:

10.17188/1192433


Tags: Tantalum iridium telluride Iridium tantalum telluride (1/1/4)

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
NM
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

Electronic Structure

Topological data for ICSD ID 73322 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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
-8.5 138.8 -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 0 289.4
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
11.56
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb4IrSe10 (mp-675326) 0.6902 0.045 3
NbTe4Ir (mp-505164) 0.1358 0.000 3
Li3BiS3 (mp-774336) 0.7199 0.105 3
Li2ZrF6 (mp-556176) 0.7162 0.051 3
Te2Mo (mp-7459) 0.5585 0.016 2
ZrI2 (mp-570506) 0.5347 0.000 2
ZrI2 (mp-571279) 0.5392 0.000 2
VTe2 (mp-11687) 0.6602 0.000 2
Te2W (mp-22693) 0.6122 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 Te 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)

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)