material

Sn7Ir3

ID:

mp-22040

DOI:

10.17188/1197309


Tags: Iridium stannide (3/7)

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
-0.259 eV

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

Energy Above Hull / Atom
0.001 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
10.83 g/cm3

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

Decomposes To
Sn4Ir + Sn2Ir
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
Im3m [229]
Hall
-I 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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 90.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.008 157.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.009 157.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.009 128.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.011 157.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.028 128.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.032 181.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.038 157.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.038 128.2
Cu (mp-30) <1 1 1> <1 1 1> 0.079 157.0
Si (mp-149) <1 1 1> <1 1 1> 0.088 157.0
Al (mp-134) <1 1 0> <1 1 0> 0.088 256.4
Si (mp-149) <1 1 0> <1 1 0> 0.088 128.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.096 157.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.096 128.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.110 256.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.169 256.4
Mg (mp-153) <1 1 0> <1 1 0> 0.250 256.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.346 272.0
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.381 256.4
InP (mp-20351) <1 0 0> <1 0 0> 0.386 181.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.396 256.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.420 256.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.446 272.0
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.479 272.0
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.550 256.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.570 256.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.570 181.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.641 272.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.708 128.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.715 90.7
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.716 128.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.754 128.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.769 128.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.776 90.7
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.779 272.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 1.066 128.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 1.125 272.0
SiC (mp-7631) <1 1 0> <1 1 0> 1.873 256.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 60 60 0 0 0
60 186 60 0 0 0
60 60 186 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.6 -1.6 0 0 0
-1.6 6.4 -1.6 0 0 0
-1.6 -1.6 6.4 0 0 0
0 0 0 17.2 0 0
0 0 0 0 17.2 0
0 0 0 0 0 17.2
Shear Modulus GV
60 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Sn_d Ir
Final Energy/Atom
-5.7262 eV
Corrected Energy
-114.5232 eV
-114.5232 eV = -114.5232 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 412776
  • 150762

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)