material

TaIr

ID:

mp-571499

DOI:

10.17188/1276289


Tags: Iridium tantalum (1/1)

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
-0.586 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
19.16 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
Pmma [51]
Hall
-P 2a 2a
Point Group
mmm
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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.030 56.0
GaN (mp-804) <1 0 0> <1 1 0> 0.032 234.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.041 322.3
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.054 56.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.069 126.1
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.093 239.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.100 238.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.104 210.2
InP (mp-20351) <1 1 0> <1 0 0> 0.107 202.1
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.113 56.0
AlN (mp-661) <0 0 1> <0 0 1> 0.129 238.2
PbS (mp-21276) <1 1 0> <1 0 0> 0.153 202.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.191 112.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.195 182.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.201 140.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.203 350.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.219 154.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.234 84.1
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.243 84.6
Al (mp-134) <1 1 1> <0 1 1> 0.244 84.6
ZnO (mp-2133) <0 0 1> <0 1 1> 0.253 84.6
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.283 313.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.285 322.3
CdS (mp-672) <1 1 1> <1 0 1> 0.290 206.5
BN (mp-984) <0 0 1> <0 0 1> 0.294 182.2
BN (mp-984) <1 1 1> <1 1 1> 0.294 238.7
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.300 266.2
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.310 359.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.315 202.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.317 294.3
Te2W (mp-22693) <0 1 0> <0 0 1> 0.325 266.2
GaN (mp-804) <1 1 0> <1 1 0> 0.353 234.9
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.354 154.1
MgO (mp-1265) <1 1 0> <1 0 0> 0.358 202.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.361 182.2
CdS (mp-672) <1 1 0> <0 1 0> 0.368 199.5
Ge (mp-32) <1 0 0> <0 0 1> 0.368 168.1
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.371 156.6
GaN (mp-804) <1 0 1> <0 0 1> 0.380 154.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.389 234.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.399 140.1
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.410 279.3
C (mp-66) <1 1 0> <0 0 1> 0.412 126.1
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.422 126.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.428 269.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.445 234.9
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.459 313.2
C (mp-48) <0 0 1> <0 0 1> 0.493 42.0
Cu (mp-30) <1 1 1> <0 0 1> 0.496 182.2
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.498 269.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
463 196 170 0 0 0
196 441 188 0 0 0
170 188 453 0 0 0
0 0 0 88 0 0
0 0 0 0 72 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
2.8 -1 -0.6 0 0 0
-1 3.1 -0.9 0 0 0
-0.6 -0.9 2.8 0 0 0
0 0 0 11.4 0 0
0 0 0 0 13.8 0
0 0 0 0 0 13.9
Shear Modulus GV
100 GPa
Bulk Modulus KV
274 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
274 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
274 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
15
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Ir
Final Energy/Atom
-10.9459 eV
Corrected Energy
-131.3504 eV
-131.3504 eV = -131.3504 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104565

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)