material

BiSI

ID:

mp-23514

DOI:

10.17188/1199562

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Bismuth sulfide iodide High pressure experimental phase

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
-0.624 eV

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

Energy Above Hull / Atom
0.003 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
5.90 g/cm3

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

Decomposes To
BiI3 + Bi2S3
Band Gap
1.867 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]
CdS (mp-672) <1 0 1> <0 0 1> 0.001 261.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.003 108.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.003 336.6
Mg (mp-153) <1 1 0> <0 1 0> 0.003 232.9
Si (mp-149) <1 1 0> <0 0 1> 0.003 336.6
InP (mp-20351) <1 1 0> <0 0 1> 0.005 149.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.005 108.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.006 299.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.007 336.6
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.007 210.5
InP (mp-20351) <1 1 1> <0 1 0> 0.008 186.4
GaN (mp-804) <1 1 0> <0 1 0> 0.008 232.9
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.009 239.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.009 295.2
Al (mp-134) <1 1 0> <0 1 1> 0.009 298.7
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.010 112.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.012 108.9
NaCl (mp-22862) <1 1 0> <1 1 1> 0.013 230.2
ZnO (mp-2133) <1 1 0> <0 0 1> 0.013 149.6
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.013 298.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.015 299.2
BN (mp-984) <1 0 1> <0 0 1> 0.015 299.2
BN (mp-984) <1 1 1> <0 0 1> 0.016 336.6
Ni (mp-23) <1 0 0> <0 1 1> 0.016 298.7
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.022 119.5
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.023 108.9
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.025 232.9
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 0.028 298.7
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.029 230.2
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.029 186.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.029 261.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.029 196.8
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.030 210.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.030 336.6
Te2W (mp-22693) <0 0 1> <0 1 1> 0.030 179.2
Cu (mp-30) <1 0 0> <1 0 0> 0.031 196.8
AlN (mp-661) <1 1 0> <1 1 0> 0.032 108.9
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.034 230.2
AlN (mp-661) <1 0 1> <1 1 1> 0.034 230.2
AlN (mp-661) <0 0 1> <1 1 1> 0.035 230.2
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.035 46.6
GaAs (mp-2534) <1 1 0> <1 1 1> 0.035 230.2
PbS (mp-21276) <1 1 1> <0 1 0> 0.035 186.4
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.036 210.5
Mg (mp-153) <0 0 1> <0 1 0> 0.036 139.8
CdS (mp-672) <0 0 1> <0 0 1> 0.037 187.0
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.037 239.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.038 230.2
Au (mp-81) <1 1 0> <0 0 1> 0.040 74.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.040 336.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
13 5 1 0 0 0
5 6 3 0 0 0
1 3 45 0 0 0
0 0 0 3 0 0
0 0 0 0 -0 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
111.8 -99.2 5.9 0 0 0
-99.2 276.7 -19.8 0 0 0
5.9 -19.8 23.9 0 0 0
0 0 0 394.5 0 0
0 0 0 0 -4760.3 0
0 0 0 0 0 196.8
Shear Modulus GV
5 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
-22.04
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BiSBr (mp-23324) 0.2333 0.000 3
SbSBr (mp-22971) 0.3170 0.000 3
SbSeI (mp-22996) 0.2433 0.000 3
BiSeI (mp-23020) 0.1527 0.012 3
SbSI (mp-23041) 0.1881 0.000 3
Sb2S3 (mp-2809) 0.7072 0.000 2
KSb2 (mp-29055) 0.7178 0.000 2
ZrCl2 (mp-571537) 0.7313 0.073 2
Sb2Te3 (mp-1078331) 0.7120 1.070 2
EuAs3 (mp-1078796) 0.7439 0.000 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: S I Bi
Final Energy/Atom
-3.5842 eV
Corrected Energy
-45.6642 eV
-45.6642 eV = -43.0103 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25575
  • 23631
Submitted by
User remarks:
  • Bismuth sulfide iodide
  • 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)