material

Sn7Ir5

ID:

mp-20466

DOI:

10.17188/1195596


Tags: Iridium stannide (5/7)

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
-0.253 eV

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

Energy Above Hull / Atom
0.002 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
12.07 g/cm3

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

Decomposes To
Sn2Ir + SnIr
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
I4mm [107]
Hall
I 4 2
Point Group
4mm
Crystal System
tetragonal

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]
LiF (mp-1138) <1 0 0> <0 0 1> 0.012 150.6
BN (mp-984) <0 0 1> <1 0 1> 0.023 282.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.049 150.6
Si (mp-149) <1 0 0> <0 0 1> 0.050 150.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.057 150.6
Ge (mp-32) <1 0 0> <0 0 1> 0.059 301.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.066 227.2
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.067 282.9
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.073 282.9
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.076 150.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.114 150.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.127 340.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.148 301.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.154 170.4
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.166 282.9
Ni (mp-23) <1 1 1> <1 0 0> 0.169 170.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.171 241.0
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.197 282.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.224 301.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.242 75.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.256 170.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.256 340.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.271 301.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.278 75.3
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.280 94.3
GaN (mp-804) <1 1 1> <1 0 0> 0.284 340.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.288 284.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.293 340.9
Au (mp-81) <1 0 0> <0 0 1> 0.335 301.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.350 160.7
GaN (mp-804) <1 0 0> <1 0 0> 0.358 170.4
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.364 241.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.387 75.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.400 241.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.446 340.9
WS2 (mp-224) <0 0 1> <1 0 1> 0.447 282.9
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.448 282.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.448 340.9
TiO2 (mp-390) <1 0 1> <1 0 0> 0.456 284.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.460 340.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.464 340.9
ZnO (mp-2133) <1 0 1> <1 1 0> 0.467 80.3
Mg (mp-153) <0 0 1> <1 0 1> 0.491 282.9
CdS (mp-672) <1 0 0> <1 0 1> 0.504 282.9
Cu (mp-30) <1 1 1> <0 0 1> 0.507 225.9
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.509 282.9
Ag (mp-124) <1 1 0> <1 1 1> 0.528 220.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.529 80.3
Mg (mp-153) <1 1 0> <1 0 1> 0.537 282.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.553 284.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 85 85 0 0 0
85 217 114 -0 0 0
85 114 217 0 0 0
0 -0 0 84 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
5.8 -1.5 -1.5 0 0 0
-1.5 6.7 -3 0 0 0
-1.5 -3 6.7 0 0 0
0 0 0 11.8 0 0
0 0 0 0 21.7 0
0 0 0 0 0 21.7
Shear Modulus GV
60 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Sn_d Ir
Final Energy/Atom
-6.2861 eV
Corrected Energy
-75.4333 eV
-75.4333 eV = -75.4333 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76912

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)