material

SnI2

ID:

mp-27194

DOI:

10.17188/1201402


Tags: Tin iodide

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
-0.495 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
4.97 g/cm3

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

Decomposes To
Stable
Band Gap
1.706 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.002 302.3
GaN (mp-804) <0 0 1> <1 0 0> 0.003 251.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.005 151.1
GaP (mp-2490) <1 1 0> <1 0 0> 0.010 302.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.013 251.9
BN (mp-984) <0 0 1> <1 0 0> 0.013 201.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.015 251.9
CdS (mp-672) <1 0 0> <1 0 0> 0.017 201.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.018 267.7
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.025 178.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.025 267.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.026 251.9
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.028 302.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.030 302.3
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.031 255.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.031 251.9
Al (mp-134) <1 1 0> <1 0 1> 0.032 255.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.040 251.9
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.045 255.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.048 201.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.054 251.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.056 302.3
Ag (mp-124) <1 1 0> <0 0 1> 0.058 267.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.063 251.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.063 251.9
CdS (mp-672) <1 1 0> <0 0 1> 0.066 200.7
Au (mp-81) <1 1 0> <0 0 1> 0.075 267.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.075 302.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.075 251.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.075 302.3
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.077 170.0
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.078 302.3
LiF (mp-1138) <1 1 0> <1 0 1> 0.082 255.1
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.082 267.7
C (mp-66) <1 1 0> <0 0 1> 0.086 267.7
Ni (mp-23) <1 0 0> <1 0 0> 0.086 302.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.090 251.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.092 302.3
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.101 200.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.101 201.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.103 251.9
KCl (mp-23193) <1 1 0> <1 0 1> 0.109 170.0
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.111 186.1
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.112 251.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.113 267.7
Te2W (mp-22693) <0 0 1> <0 1 1> 0.115 178.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.124 251.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.134 267.7
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.136 251.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.140 251.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
12 5 6 0 -2 0
5 26 8 0 -3 0
6 8 20 0 -2 0
0 0 0 2 0 -4
-2 -3 -2 0 9 0
0 0 0 -4 0 3
Compliance Tensor Sij (10-12Pa-1)
99.6 -10.2 -24.9 0 7.7 0
-10.2 45 -13.6 0 8.4 0
-24.9 -13.6 64 0 6.2 0
0 0 0 -765.3 0 -798.9
7.7 8.4 6.2 0 112.3 0
0 0 0 -798.9 0 -537.7
Shear Modulus GV
6 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
-6 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
-0 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
-9.62
Poisson's Ratio
0.51

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Sn_d I
Final Energy/Atom
-2.8445 eV
Corrected Energy
-25.6008 eV
-25.6008 eV = -25.6008 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
2.16 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
2.27 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
3.11 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
3.22 eV
derivative discontinuity
functional
GLLB-SC
0.95 eV

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ICSD IDs
  • 2831

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)