material

TiIr

ID:

mp-1235

DOI:

10.17188/1188724


Tags: Iridium titanium (1/1) Iridium titanium - L10

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
-0.843 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
13.19 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Au (mp-81) <1 0 0> <0 0 1> 0.000 17.4
Cu (mp-30) <1 1 0> <1 0 0> 0.012 92.2
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.014 304.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.028 113.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.038 43.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.039 252.4
Ag (mp-124) <1 0 0> <0 0 1> 0.039 17.4
BN (mp-984) <1 1 1> <1 1 0> 0.040 101.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.057 156.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.063 139.3
GaN (mp-804) <0 0 1> <1 1 1> 0.073 135.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.074 78.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.083 58.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.086 252.4
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.091 134.4
Mg (mp-153) <1 1 0> <1 0 0> 0.106 174.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.106 43.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.114 43.5
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.117 297.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.119 112.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.124 78.3
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.125 246.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.136 78.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.145 43.5
Te2W (mp-22693) <1 0 0> <1 0 1> 0.149 295.7
Ni (mp-23) <1 0 0> <1 0 0> 0.163 61.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.173 113.2
KCl (mp-23193) <1 1 1> <1 0 1> 0.174 215.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.176 113.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.190 43.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.192 101.4
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.192 282.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.192 78.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.196 304.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.207 194.6
GaN (mp-804) <1 1 0> <1 0 0> 0.222 174.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.225 92.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.226 252.4
C (mp-48) <1 1 1> <1 1 0> 0.229 101.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.232 173.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.240 86.9
CdS (mp-672) <1 0 0> <1 1 0> 0.246 29.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.257 78.3
C (mp-48) <1 0 0> <1 0 1> 0.258 134.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.268 215.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.283 130.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.291 174.2
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.294 53.8
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.294 92.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.297 182.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
369 144 172 0 0 0
144 369 172 0 0 0
172 172 340 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.7 -1.5 0 0 0
-0.7 3.7 -1.5 0 0 0
-1.5 -1.5 4.5 0 0 0
0 0 0 13.4 0 0
0 0 0 0 13.4 0
0 0 0 0 0 15.6
Shear Modulus GV
82 GPa
Bulk Modulus KV
228 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
228 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
228 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ir
Final Energy/Atom
-9.2251 eV
Corrected Energy
-36.9003 eV
-36.9003 eV = -36.9003 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 182145
  • 641113
  • 104575

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)