material

SiIr

ID:

mp-1128

DOI:

10.17188/1187702


Tags: Iridium silicide (1/1) Iridium(IV) silicide

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
-0.684 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
12.71 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
Pnma [62]
Hall
-P 2ac 2n
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%)

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]
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.002 164.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.004 343.4
TiO2 (mp-390) <1 0 0> <0 1 0> 0.017 185.2
GaN (mp-804) <1 0 1> <0 1 1> 0.019 191.7
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.032 267.6
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.036 185.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.046 178.3
KCl (mp-23193) <1 0 0> <0 1 0> 0.051 41.2
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.053 219.1
C (mp-66) <1 0 0> <0 1 0> 0.054 102.9
AlN (mp-661) <1 1 1> <0 1 0> 0.059 226.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.066 54.2
WS2 (mp-224) <1 0 1> <0 1 0> 0.079 185.2
GaN (mp-804) <0 0 1> <0 0 1> 0.081 18.1
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.082 136.9
Al (mp-134) <1 0 0> <0 1 0> 0.087 82.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.093 234.9
MgO (mp-1265) <1 0 0> <0 1 0> 0.094 164.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.095 343.4
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.105 224.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.116 142.6
CdS (mp-672) <0 0 1> <0 0 1> 0.126 108.4
SiC (mp-11714) <1 1 1> <0 1 0> 0.128 164.7
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.157 247.0
LiF (mp-1138) <1 1 0> <0 1 0> 0.163 164.7
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.166 82.3
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.170 273.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.175 253.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.190 126.5
CsI (mp-614603) <1 1 1> <0 0 1> 0.197 108.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.203 54.2
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.210 136.9
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.213 271.1
PbS (mp-21276) <1 0 0> <0 1 0> 0.215 329.3
Mg (mp-153) <1 0 1> <0 1 1> 0.220 191.7
GaSe (mp-1943) <1 0 0> <0 1 0> 0.252 205.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.263 71.3
C (mp-48) <1 1 1> <0 1 1> 0.268 136.9
C (mp-48) <1 1 0> <0 1 0> 0.268 267.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.268 234.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.278 144.6
LiF (mp-1138) <1 0 0> <0 1 0> 0.283 82.3
MgO (mp-1265) <1 1 0> <1 0 0> 0.291 178.3
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.296 226.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.296 126.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.302 234.9
ZnO (mp-2133) <1 0 0> <0 1 0> 0.306 102.9
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.312 142.6
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.315 226.4
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.315 226.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
459 142 154 0 0 0
142 373 202 0 0 0
154 202 213 0 0 0
0 0 0 117 0 0
0 0 0 0 89 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
2.9 0 -2.1 0 0 0
0 5.5 -5.2 0 0 0
-2.1 -5.2 11.2 0 0 0
0 0 0 8.6 0 0
0 0 0 0 11.2 0
0 0 0 0 0 10.3
Shear Modulus GV
97 GPa
Bulk Modulus KV
227 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
215 GPa
Elastic Anisotropy
1.52
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Si Ir
Final Energy/Atom
-7.8303 eV
Corrected Energy
-62.6422 eV
-62.6422 eV = -62.6422 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 640988
  • 79236
  • 15693
  • 57397

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)