material

SrI2

ID:

mp-568284

DOI:

10.17188/1274342


Tags: High pressure experimental phase Strontium iodide

Material Details

Final Magnetic Moment
-0.001 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
-1.714 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiOF (mp-752496) 0.4443 0.074 3
TaNO (mp-4165) 0.4545 0.000 3
CeZr11O24 (mp-752706) 0.4599 0.017 3
DySCl (mp-561307) 0.4480 0.000 3
NbNO (mp-7596) 0.4590 0.000 3
EuI2 (mp-23305) 0.4339 0.000 2
HfO2 (mp-352) 0.4481 0.000 2
NbO2 (mp-776975) 0.4467 0.074 2
SrBr2 (mp-567744) 0.3399 0.000 2
CeSe2 (mp-1080853) 0.3864 0.051 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
Submitted by
User remarks:
  • High pressure experimental phase
  • Strontium iodide

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)