material

Sn2Ir

ID:

mp-2083

DOI:

10.17188/1196030


Tags: Iridium tin (1/2) Iridium stannide (1/2)

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
-0.285 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
10.69 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
Fm3m [225]
Hall
-F 4 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]
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.000 287.3
Ge (mp-32) <1 0 0> <1 0 0> 0.001 165.9
C (mp-66) <1 1 1> <1 1 1> 0.002 287.3
C (mp-66) <1 0 0> <1 0 0> 0.002 165.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.005 175.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.010 165.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.010 175.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.023 82.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.028 117.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.031 165.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.031 287.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.042 175.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.053 207.4
Ni (mp-23) <1 0 0> <1 0 0> 0.068 207.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.074 143.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.078 248.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.087 175.9
Ni (mp-23) <1 1 0> <1 0 0> 0.094 331.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.099 287.3
CdS (mp-672) <1 1 1> <1 0 0> 0.110 207.4
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.116 175.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.116 175.9
Mg (mp-153) <0 0 1> <1 1 0> 0.116 175.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.117 165.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.133 331.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.134 287.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.134 331.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.149 71.8
KCl (mp-23193) <1 1 1> <1 1 1> 0.159 71.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.160 41.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.161 58.6
GaN (mp-804) <0 0 1> <1 0 0> 0.163 290.3
Al (mp-134) <1 0 0> <1 0 0> 0.232 82.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.235 175.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.244 165.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.246 234.6
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.264 175.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.280 290.3
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.295 234.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.299 71.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.301 165.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.307 331.8
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.313 234.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.317 215.5
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.348 175.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.355 82.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.359 287.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.365 293.2
Au (mp-81) <1 1 1> <1 1 1> 0.372 215.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.377 207.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
164 83 83 0 0 0
83 164 83 0 0 0
83 83 164 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
9.3 -3.1 -3.1 0 0 0
-3.1 9.3 -3.1 0 0 0
-3.1 -3.1 9.3 0 0 0
0 0 0 30.2 0 0
0 0 0 0 30.2 0
0 0 0 0 0 30.2
Shear Modulus GV
36 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Sn_d Ir
Final Energy/Atom
-5.9138 eV
Corrected Energy
-17.7415 eV
-17.7415 eV = -17.7415 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150761
  • 641054

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)