material

Ti3Ir

ID:

mp-544

DOI:

10.17188/1266941


Tags: Iridium titanium (1/3) Trititanium iridium

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
-0.562 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
8.83 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
Pm3n [223]
Hall
-P 4n 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]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.001 305.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.001 305.1
Au (mp-81) <1 0 0> <1 0 0> 0.002 226.5
CdTe (mp-406) <1 1 1> <1 1 1> 0.004 305.1
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.012 218.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.013 226.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.018 176.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.021 327.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.023 284.7
C (mp-66) <1 1 1> <1 0 0> 0.026 176.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.028 284.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.033 71.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.034 125.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.035 43.6
Ag (mp-124) <1 0 0> <1 0 0> 0.036 226.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.036 305.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.038 320.3
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.039 261.5
BN (mp-984) <0 0 1> <1 0 0> 0.046 176.2
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.051 106.8
Al (mp-134) <1 1 1> <1 1 0> 0.067 142.4
Au (mp-81) <1 1 1> <1 0 0> 0.068 151.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.073 176.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.075 327.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.078 125.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.084 142.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.084 284.7
Ge (mp-32) <1 1 0> <1 1 0> 0.091 142.4
Ge (mp-32) <1 1 1> <1 1 1> 0.091 174.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.093 125.8
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.095 251.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.095 226.5
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.096 284.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.097 125.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.097 320.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.100 251.7
LaF3 (mp-905) <1 0 0> <1 1 0> 0.100 106.8
Ag (mp-124) <1 1 1> <1 0 0> 0.101 151.0
MgO (mp-1265) <1 0 0> <1 1 1> 0.105 218.0
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.108 176.2
ZnO (mp-2133) <1 0 1> <1 1 1> 0.110 218.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.111 176.2
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.111 218.0
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.115 142.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.116 142.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.124 226.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.127 106.8
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.130 71.2
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.130 142.4
PbS (mp-21276) <1 0 0> <1 1 1> 0.145 218.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
181 162 162 0 0 0
162 181 162 0 0 0
162 162 181 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
37.2 -17.6 -17.6 0 0 0
-17.6 37.2 -17.6 0 0 0
-17.6 -17.6 37.2 0 0 0
0 0 0 60.1 0 0
0 0 0 0 60.1 0
0 0 0 0 0 60.1
Shear Modulus GV
14 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ir
Final Energy/Atom
-8.7024 eV
Corrected Energy
-69.6191 eV
-69.6191 eV = -69.6191 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104576
  • 104577
  • 641124
  • 641120
  • 641132
  • 641110
  • 50296
  • 641114
  • 641115

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)