material

SiIr3
ID:

mp-1841
DOI:

10.17188/1193094

Tags: Iridium silicide (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
NM
Formation Energy / Atom
-0.395 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
17.87 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 43680 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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> 0.010 139.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.012 240.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.022 120.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.038 55.8
Cu (mp-30) <1 1 0> <1 1 1> 0.061 331.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.076 297.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.079 251.2
Ag (mp-124) <1 0 0> <0 0 1> 0.087 139.6
Ni (mp-23) <1 0 0> <0 0 1> 0.092 111.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.099 180.5
GaN (mp-804) <1 0 0> <1 0 1> 0.111 50.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.118 362.9
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.129 203.5
PbSe (mp-2201) <1 1 0> <1 1 1> 0.132 331.6
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.134 254.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.163 127.6
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.191 331.6
GaSb (mp-1156) <1 1 0> <1 1 1> 0.201 331.6
LaF3 (mp-905) <1 1 0> <0 0 1> 0.230 279.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.236 27.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.239 307.0
GaN (mp-804) <1 1 0> <1 0 1> 0.249 203.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.254 111.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.263 127.6
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.267 203.5
CdSe (mp-2691) <1 1 0> <1 1 1> 0.269 331.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.307 127.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.315 223.3
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.316 331.6
GaN (mp-804) <0 0 1> <1 0 0> 0.317 297.8
Mg (mp-153) <1 0 0> <1 0 1> 0.320 50.9
ZnO (mp-2133) <1 1 0> <1 0 1> 0.324 152.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.363 42.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.370 223.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.384 195.4
InP (mp-20351) <1 0 0> <0 0 1> 0.415 139.6
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.421 152.7
Ni (mp-23) <1 1 0> <1 1 1> 0.424 265.3
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.430 132.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.433 307.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.436 223.3
C (mp-48) <1 0 1> <1 0 0> 0.436 255.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.437 127.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.439 195.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.464 240.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.478 223.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.482 180.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.484 127.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.487 111.6
TiO2 (mp-390) <1 0 0> <1 0 1> 0.497 254.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
453 205 220 0 0 0
205 453 220 0 0 0
220 220 498 0 0 0
0 0 0 103 0 0
0 0 0 0 103 0
0 0 0 0 0 143
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.9 -1 0 0 0
-0.9 3.1 -1 0 0 0
-1 -1 2.8 0 0 0
0 0 0 9.7 0 0
0 0 0 0 9.7 0
0 0 0 0 0 7
Shear Modulus GV
120 GPa
Bulk Modulus KV
300 GPa
Shear Modulus GR
118 GPa
Bulk Modulus KR
298 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
299 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsK2Pt (mp-1078821) 0.5668 0.158 3
K2RbPt (mp-1079567) 0.4750 0.162 3
GePt3 (mp-16315) 0.6423 0.000 2
K3Mn (mp-1078656) 0.3181 0.653 2
SiPt3 (mp-1079269) 0.4433 0.082 2
AsPd5 (mp-2512) 0.7496 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si Ir
Final Energy/Atom
-8.3796 eV
Corrected Energy
-67.0364 eV
Uncorrected energy = -67.0364 eV Corrected energy = -67.0364 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 43680
  • 54975
Submitted by
User remarks:
  • Iridium silicide (3/1)

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)