material

TiIr3

ID:

mp-1089

DOI:

10.17188/1187430


Tags: Iridium titanium (3/1)

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
Unknown
Formation Energy / Atom
-0.714 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
17.77 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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 ↑ ↓

  • 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 1 0> <1 1 0> 0.000 191.5
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.004 297.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.012 182.4
BN (mp-984) <0 0 1> <1 1 1> 0.019 104.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.040 191.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.046 225.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.050 42.5
Si (mp-149) <1 0 0> <1 0 0> 0.052 30.1
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.054 319.1
Si (mp-149) <1 1 0> <1 1 0> 0.058 42.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.061 30.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.063 315.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.067 42.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.068 255.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.068 234.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.084 63.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.087 182.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.090 30.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.092 127.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.099 42.5
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.099 285.8
SiC (mp-7631) <1 0 1> <1 0 0> 0.116 240.7
WS2 (mp-224) <1 1 0> <1 1 0> 0.128 234.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.130 165.5
Te2W (mp-22693) <0 0 1> <1 0 0> 0.151 330.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.156 135.4
Mg (mp-153) <1 0 0> <1 1 0> 0.166 148.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.174 225.6
WS2 (mp-224) <1 0 1> <1 1 0> 0.184 276.6
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.188 234.0
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.189 150.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.191 30.1
Mg (mp-153) <0 0 1> <1 1 1> 0.196 26.1
InP (mp-20351) <1 1 1> <1 1 1> 0.201 182.4
WS2 (mp-224) <1 1 1> <1 1 1> 0.204 78.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.211 42.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.220 63.8
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.236 285.8
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.244 255.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.281 135.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.310 191.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.321 135.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.324 52.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.336 270.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.338 106.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.347 225.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.348 234.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.354 191.5
BN (mp-984) <1 1 0> <1 1 0> 0.362 170.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.383 75.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
422 231 231 0 0 0
231 422 231 0 0 0
231 231 422 0 0 0
0 0 0 230 0 0
0 0 0 0 230 0
0 0 0 0 0 230
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.4 -1.4 0 0 0
-1.4 3.9 -1.4 0 0 0
-1.4 -1.4 3.9 0 0 0
0 0 0 4.4 0 0
0 0 0 0 4.4 0
0 0 0 0 0 4.4
Shear Modulus GV
176 GPa
Bulk Modulus KV
294 GPa
Shear Modulus GR
147 GPa
Bulk Modulus KR
294 GPa
Shear Modulus GVRH
162 GPa
Bulk Modulus KVRH
294 GPa
Elastic Anisotropy
0.98
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ir
Final Energy/Atom
-9.3387 eV
Corrected Energy
-37.3550 eV
-37.3550 eV = -37.3550 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 641129
  • 104578
  • 641131
  • 641126

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)