material

SrI2

ID:

mp-568284

DOI:

10.17188/1274342


Tags: Strontium 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
Non-magnetic
Formation Energy / Atom
-1.715 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
4.24 g/cm3

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

Decomposes To
Stable
Band Gap
3.802 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
AlN (mp-661) <1 0 0> <0 1 0> 0.001 62.9
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.004 314.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 1> 0.005 227.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.014 298.5
KP(HO2)2 (mp-23959) <1 0 0> <0 1 1> 0.014 227.9
C (mp-66) <1 1 0> <0 1 0> 0.015 125.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.017 341.1
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.020 151.9
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.020 341.1
C (mp-66) <1 0 0> <0 1 1> 0.020 76.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.021 213.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.021 341.1
AlN (mp-661) <1 1 0> <0 1 0> 0.022 188.6
Al (mp-134) <1 0 0> <0 0 1> 0.025 341.1
C (mp-48) <1 0 0> <1 1 0> 0.030 247.5
Ni (mp-23) <1 0 0> <0 0 1> 0.031 298.5
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.035 213.2
PbSe (mp-2201) <1 0 0> <0 1 0> 0.036 314.4
InP (mp-20351) <1 0 0> <0 0 1> 0.038 213.2
SiC (mp-7631) <1 0 0> <0 1 0> 0.041 188.6
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.041 151.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.047 341.1
WS2 (mp-224) <1 0 1> <0 1 1> 0.049 227.9
CdS (mp-672) <1 1 0> <0 0 1> 0.049 298.5
GaSb (mp-1156) <1 0 0> <0 1 0> 0.050 314.4
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.055 229.6
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.058 151.9
GaTe (mp-542812) <1 0 0> <0 1 0> 0.060 314.4
TiO2 (mp-390) <0 0 1> <0 1 1> 0.060 227.9
Ni (mp-23) <1 1 1> <0 0 1> 0.061 42.6
CdSe (mp-2691) <1 0 0> <0 1 0> 0.063 314.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.064 341.1
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.064 229.6
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.064 227.9
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.065 42.6
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.065 188.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.066 213.2
BN (mp-984) <1 1 1> <0 1 1> 0.067 303.9
GaN (mp-804) <1 0 1> <0 1 0> 0.068 188.6
C (mp-48) <0 0 1> <0 0 1> 0.068 42.6
CdS (mp-672) <1 0 0> <1 0 1> 0.074 114.8
InP (mp-20351) <1 1 0> <0 0 1> 0.079 255.8
LaF3 (mp-905) <1 1 0> <0 1 0> 0.080 188.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.084 341.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.084 341.1
GaN (mp-804) <1 1 1> <0 0 1> 0.084 213.2
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.085 229.6
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.090 314.4
C (mp-48) <1 0 1> <0 1 0> 0.092 314.4
BN (mp-984) <1 0 0> <0 1 1> 0.100 76.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 8 6 0 0 0
8 21 9 0 0 0
6 9 20 0 0 0
0 0 0 10 0 0
0 0 0 0 6 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
37.6 -10.6 -7.5 0 0 0
-10.6 61.4 -23 0 0 0
-7.5 -23 62.5 0 0 0
0 0 0 102.8 0 0
0 0 0 0 181.1 0
0 0 0 0 0 183.8
Shear Modulus GV
7 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Sr_sv I
Final Energy/Atom
-3.2886 eV
Corrected Energy
-39.4628 eV
-39.4628 eV = -39.4628 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 203137

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)