material

Bi2SO2

ID:

mp-27891

DOI:

10.17188/1202053


Tags: Dibismuth dioxide sulfide

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
-1.386 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
8.74 g/cm3

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

Decomposes To
Stable
Band Gap
0.825 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
Pnnm [58]
Hall
-P 2 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]
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.014 133.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.018 30.3
Mg (mp-153) <0 0 1> <0 0 1> 0.020 166.6
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.021 287.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.022 227.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.024 199.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.026 136.3
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.028 151.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.029 166.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.029 318.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.031 30.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.031 196.9
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.032 199.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.032 121.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.033 212.1
Si (mp-149) <1 1 0> <0 0 1> 0.033 212.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.037 166.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.037 166.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.040 60.6
Si (mp-149) <1 0 0> <0 0 1> 0.041 30.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.043 30.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.046 196.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.053 318.1
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.054 287.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.056 287.8
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.058 266.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.060 75.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.061 242.3
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.063 257.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.063 136.3
Te2W (mp-22693) <0 0 1> <0 0 1> 0.063 333.2
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.068 266.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.069 75.7
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.070 133.2
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.072 242.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.081 333.2
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.086 227.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.088 318.1
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.089 136.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.089 181.8
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.090 287.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.095 75.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.098 212.1
C (mp-48) <1 1 0> <0 1 1> 0.100 98.5
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.106 136.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.111 257.5
C (mp-66) <1 1 0> <0 1 1> 0.112 197.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.113 212.1
Mg (mp-153) <1 1 0> <1 1 0> 0.114 199.7
Ni (mp-23) <1 1 1> <0 0 1> 0.116 363.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 22 18 0 0 -0
22 114 31 0 0 0
18 31 131 0 0 -0
0 0 0 10 0 0
0 0 0 0 36 0
-0 0 -0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
22 -3.7 -2.1 0 0 0
-3.7 10 -1.9 0 0 0
-2.1 -1.9 8.4 0 0 0
0 0 0 102.4 0 0
0 0 0 0 27.7 0
0 0 0 0 0 73.7
Shear Modulus GV
27 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
2.40
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
11.63 0.00 0.00
0.00 11.10 0.00
0.00 0.00 9.46
Dielectric Tensor εij (total)
174.77 0.00 0.00
0.00 427.32 0.00
0.00 0.00 175.87
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.73
Polycrystalline dielectric constant εpoly
(total)
259.32
Refractive Index n
3.28
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: O S Bi
Final Energy/Atom
-5.3252 eV
Corrected Energy
-57.3884 eV
-57.3884 eV = -53.2523 eV (uncorrected energy) - 4.1361 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29451

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)