material

SbSI

ID:

mp-973217

DOI:

10.17188/1314048


Tags: High pressure experimental phase Antimony sulfide iodide - II

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
-0.535 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.002 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
4.35 g/cm3

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

Decomposes To
SbSI
Band Gap
1.505 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 0 0> <0 1 0> 0.000 314.0
WS2 (mp-224) <1 0 1> <0 0 1> 0.000 276.7
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.002 113.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.002 222.2
Ni (mp-23) <1 1 0> <0 0 1> 0.005 276.7
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.005 207.7
AlN (mp-661) <1 1 1> <1 1 0> 0.007 113.1
C (mp-66) <1 1 0> <0 1 1> 0.007 179.4
WS2 (mp-224) <1 1 1> <0 1 1> 0.007 239.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.008 276.7
SiC (mp-8062) <1 1 1> <0 1 0> 0.008 134.6
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.008 239.2
WS2 (mp-224) <0 0 1> <0 1 1> 0.008 239.2
Mg (mp-153) <0 0 1> <0 1 1> 0.008 239.2
GaTe (mp-542812) <1 0 0> <0 1 0> 0.008 44.9
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.009 269.1
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.009 314.0
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.009 207.7
SiC (mp-7631) <0 0 1> <0 1 0> 0.010 134.6
BN (mp-984) <0 0 1> <0 0 1> 0.010 276.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.010 207.7
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.010 111.1
SiC (mp-11714) <0 0 1> <0 1 0> 0.011 134.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.011 103.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.011 316.2
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.011 113.1
C (mp-48) <0 0 1> <1 1 0> 0.012 226.2
InSb (mp-20012) <1 1 0> <0 1 0> 0.013 314.0
GaTe (mp-542812) <0 0 1> <0 1 0> 0.013 224.3
CdTe (mp-406) <1 1 0> <0 1 0> 0.014 314.0
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.015 111.1
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.015 314.0
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.015 207.7
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.015 314.0
GaTe (mp-542812) <1 0 1> <0 0 1> 0.017 197.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.017 355.8
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.019 239.2
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.019 239.2
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.020 314.0
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.020 113.1
GaSe (mp-1943) <0 0 1> <0 1 1> 0.021 239.2
CdS (mp-672) <1 1 0> <0 1 1> 0.022 298.9
TiO2 (mp-390) <1 1 0> <1 0 0> 0.022 103.8
TiO2 (mp-390) <1 0 0> <1 0 1> 0.022 111.1
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.022 179.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.022 355.8
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.024 224.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.025 355.8
LaF3 (mp-905) <1 0 1> <1 0 0> 0.025 207.7
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.029 269.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
11 5 2 0 0 0
5 5 2 0 0 0
2 2 42 0 0 0
0 0 0 2 0 0
0 0 0 0 0 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
178.6 -187.3 -0.9 0 0 0
-187.3 414.5 -9.5 0 0 0
-0.9 -9.5 24.3 0 0 0
0 0 0 508.6 0 0
0 0 0 0 59091.4 0
0 0 0 0 0 514.2
Shear Modulus GV
4 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
240.79
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgSbPbS3 (mp-560848) 0.6932 0.016 4
LiV(OF)2 (mp-764229) 0.7259 0.027 4
LiVOF3 (mp-764787) 0.7173 0.020 4
TaTe2 (mp-1967) 0.6075 0.000 2
TaTe2 (mp-601823) 0.5654 0.001 2
VTe2 (mp-11687) 0.5394 0.000 2
NbTe2 (mp-11675) 0.5547 0.000 2
SeCl4 (mp-540675) 0.6567 0.000 2
TlHgF3 (mp-998710) 0.6284 0.013 3
Na2SnO2 (mp-781712) 0.6588 0.039 3
Nb4IrSe10 (mp-675326) 0.6136 0.045 3
InSnBr3 (mp-998398) 0.6539 0.016 3
LaWN3 (mp-989524) 0.6153 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: Sb S I
Final Energy/Atom
-3.5725 eV
Corrected Energy
-45.5241 eV
-45.5241 eV = -42.8702 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 85298
  • 85300
  • 85299
Submitted by
User remarks:
  • High pressure experimental phase
  • Antimony sulfide iodide - II

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)