material

SbSI

ID:

mp-23041

DOI:

10.17188/1199188


Tags: Antimony sulfide iodide Antimony sulfide iodide - I Antimony sulfide iodide - LT

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
-0.538 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
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


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ICSD IDs
  • 25572
  • 28263
  • 28264
  • 28265
  • 26923
  • 28305
  • 85301

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)