material

SbSI

ID:

mp-23041

DOI:

10.17188/1199188


Tags: Antimony sulfide iodide - LT High pressure experimental phase Antimony sulfide 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
-0.537 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
4.66 g/cm3

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

Decomposes To
Stable
Band Gap
1.635 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 ↑ ↓

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]
ZnO (mp-2133) <1 0 1> <0 0 1> 0.000 296.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.001 296.6
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 0.002 259.5
Cu (mp-30) <1 0 0> <1 0 0> 0.005 194.6
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.007 213.8
BN (mp-984) <0 0 1> <0 0 1> 0.008 222.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.009 97.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.009 133.0
SiC (mp-11714) <1 1 1> <0 1 0> 0.009 221.7
SiC (mp-7631) <0 0 1> <0 1 0> 0.009 133.0
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.010 106.9
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.010 213.8
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.010 213.8
KCl (mp-23193) <1 1 0> <1 0 0> 0.010 291.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.011 222.5
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.011 310.4
SiC (mp-8062) <1 1 1> <0 1 0> 0.011 133.0
Cu (mp-30) <1 1 0> <0 1 0> 0.012 221.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.015 208.2
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.016 106.9
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.017 173.4
C (mp-48) <1 0 1> <0 0 1> 0.018 222.5
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.018 148.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.019 185.4
AlN (mp-661) <1 1 0> <1 1 0> 0.020 106.9
CdTe (mp-406) <1 1 0> <0 1 0> 0.021 310.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.022 310.4
AlN (mp-661) <0 0 1> <0 1 0> 0.023 177.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.023 222.5
InSb (mp-20012) <1 1 0> <0 1 0> 0.024 310.4
NaCl (mp-22862) <1 1 0> <1 1 1> 0.024 226.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.025 296.6
GaSe (mp-1943) <0 0 1> <0 1 0> 0.026 310.4
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.027 289.0
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.029 231.2
C (mp-66) <1 1 0> <1 1 0> 0.031 106.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.032 259.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.033 291.9
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.034 310.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.035 106.9
C (mp-48) <0 0 1> <1 0 0> 0.036 194.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.036 106.9
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.038 266.0
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.039 354.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.039 291.9
Si (mp-149) <1 0 0> <1 0 0> 0.041 291.9
GaSe (mp-1943) <1 0 0> <1 0 1> 0.041 208.2
Cu (mp-30) <1 1 1> <0 0 1> 0.044 185.4
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.045 266.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.046 106.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
10 4 -0 0 0 0
4 8 2 0 0 0
-0 2 48 0 0 0
0 0 0 3 0 0
0 0 0 0 0 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
117.1 -53.7 3.5 0 0 0
-53.7 145.5 -7.9 0 0 0
3.5 -7.9 21.4 0 0 0
0 0 0 335.4 0 0
0 0 0 0 2332.3 0
0 0 0 0 0 251.8
Shear Modulus GV
6 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
14.03
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SnBr2 (mp-29862) 0.7014 0.000 2
ZrCl2 (mp-571537) 0.6308 0.073 2
Sb2S3 (mp-2809) 0.7389 0.000 2
SbSBr (mp-22971) 0.1905 0.000 3
BiSI (mp-23514) 0.1751 0.003 3
BiSBr (mp-23324) 0.2229 0.000 3
BiSeI (mp-23020) 0.2191 0.012 3
SbSeI (mp-22996) 0.2349 0.000 3
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: S Sb I
Final Energy/Atom
-3.5743 eV
Corrected Energy
-45.5457 eV
-45.5457 eV = -42.8918 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 26924
  • 28265
  • 85301
  • 28264
  • 28304
  • 26923
  • 41589
  • 28306
  • 25572
  • 28305
Submitted by
User remarks:
  • Antimony sulfide iodide - LT
  • High pressure experimental phase

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)