material

Si3Ir

ID:

mp-29663

DOI:

10.17188/1204147


Tags: Iridium silicide (1/3)

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
0.091 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.504 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
7.49 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Si5Ir3 + Si
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
YAlO3 (mp-3792) <1 0 1> <1 1 1> -0.282 292.7
GaAs (mp-2534) <1 1 0> <1 1 0> -0.197 280.9
Ge (mp-32) <1 1 0> <1 1 0> -0.192 280.9
ZnSe (mp-1190) <1 1 0> <1 1 0> -0.186 280.9
LiF (mp-1138) <1 1 0> <1 1 0> -0.160 280.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> -0.160 129.7
ZrO2 (mp-2858) <1 1 0> <1 1 0> -0.008 280.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 115.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.002 115.5
Te2W (mp-22693) <0 1 1> <1 0 1> 0.004 291.1
BN (mp-984) <1 0 1> <0 0 1> 0.006 181.5
Ag (mp-124) <1 1 0> <1 1 1> 0.006 292.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.008 66.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.009 227.0
Ni (mp-23) <1 1 0> <1 0 0> 0.010 259.5
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.014 254.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.014 66.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.022 66.0
Ni (mp-23) <1 0 0> <1 0 0> 0.025 259.5
C (mp-48) <0 0 1> <0 0 1> 0.028 148.5
BN (mp-984) <0 0 1> <0 0 1> 0.030 16.5
GaN (mp-804) <1 0 0> <1 1 0> 0.030 168.5
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.032 313.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.032 66.0
C (mp-66) <1 1 1> <0 0 1> 0.033 66.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.043 148.5
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.043 56.2
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.046 313.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.047 115.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.048 115.5
SiC (mp-11714) <0 0 1> <1 0 1> 0.049 181.9
SiC (mp-7631) <0 0 1> <1 0 1> 0.051 181.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.053 66.0
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.056 247.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.063 214.5
GaN (mp-804) <0 0 1> <0 0 1> 0.063 115.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.064 291.9
LaF3 (mp-905) <1 1 0> <1 1 0> 0.066 280.9
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.066 327.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.070 214.5
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.075 327.5
CdTe (mp-406) <1 1 0> <0 0 1> 0.076 247.4
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.076 259.5
GaN (mp-804) <1 0 1> <0 0 1> 0.081 247.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.082 194.6
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.082 259.5
InSb (mp-20012) <1 1 0> <0 0 1> 0.088 247.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.091 224.7
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.097 259.5
Ag (mp-124) <1 0 0> <1 1 0> 0.107 224.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
206 154 83 -0 -0 0
154 206 83 -0 -0 0
83 83 251 0 0 0
0 0 0 -25 -0 -0
0 0 0 -0 -25 -0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
11.2 -7.9 -1.1 0 0 0
-7.9 11.2 -1.1 0 0 0
-1.1 -1.1 4.7 0 0 0
0 0 0 -39.9 0 0
0 0 0 0 -39.9 0
0 0 0 0 0 38.1
Shear Modulus GV
18 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
650 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
334 GPa
Bulk Modulus KVRH
145 GPa
Elastic Anisotropy
-4.86
Poisson's Ratio
-0.15

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Si Ir
Final Energy/Atom
-6.1946 eV
Corrected Energy
-49.5566 eV
-49.5566 eV = -49.5566 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43418

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)