material

Sb2S2O

ID:

mp-28711

DOI:

10.17188/1202780


Tags: Kermesite Diantimony disulfide oxide

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
NM
Formation Energy / Atom
-1.017 eV

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

Energy Above Hull / Atom
0.001 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
4.47 g/cm3

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

Decomposes To
Sb2O3 + Sb2S3
Band Gap
1.275 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

Topological data for ICSD ID 68346 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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]
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.002 234.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.004 260.7
MgF2 (mp-1249) <1 0 0> <0 1 -1> 0.010 204.0
C (mp-48) <1 0 1> <0 1 0> 0.011 260.2
PbS (mp-21276) <1 0 0> <0 1 1> 0.012 181.6
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.018 228.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.018 328.7
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.021 228.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.022 281.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.022 281.7
TbScO3 (mp-31119) <1 0 1> <1 -1 -1> 0.023 280.5
Ni (mp-23) <1 0 0> <1 0 0> 0.023 268.9
GdScO3 (mp-5690) <1 0 1> <1 -1 -1> 0.026 280.5
Mg (mp-153) <1 0 1> <0 1 0> 0.027 130.1
C (mp-66) <1 0 0> <0 1 -1> 0.028 272.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.029 328.7
ZrO2 (mp-2858) <0 1 0> <1 -1 -1> 0.030 280.5
SiO2 (mp-6930) <1 0 0> <1 -1 -1> 0.032 280.5
SiC (mp-8062) <1 1 1> <1 0 0> 0.032 268.9
AlN (mp-661) <0 0 1> <1 0 0> 0.032 179.2
MgO (mp-1265) <1 1 0> <0 1 1> 0.033 181.6
DyScO3 (mp-31120) <1 0 1> <1 -1 -1> 0.033 280.5
Cu (mp-30) <1 0 0> <0 1 -1> 0.037 272.1
TiO2 (mp-390) <1 0 1> <0 1 0> 0.037 195.2
SiC (mp-7631) <0 0 1> <0 1 -1> 0.039 272.1
Ag (mp-124) <1 1 0> <0 1 0> 0.039 195.2
SiC (mp-11714) <0 0 1> <0 1 -1> 0.039 272.1
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.039 90.8
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.041 195.2
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.046 325.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.047 268.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.050 328.7
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.052 325.3
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.056 325.3
Au (mp-81) <1 1 0> <0 1 0> 0.056 195.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.059 130.3
C (mp-48) <0 0 1> <0 1 0> 0.059 325.3
Cu (mp-30) <1 1 0> <0 1 0> 0.060 325.3
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.061 325.3
TiO2 (mp-390) <1 0 0> <0 0 1> 0.061 328.7
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.066 179.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.067 328.7
Mg (mp-153) <0 0 1> <0 0 1> 0.070 234.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.072 234.8
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.074 325.3
Te2W (mp-22693) <0 0 1> <0 0 1> 0.074 281.7
GaN (mp-804) <1 1 0> <0 0 1> 0.076 328.7
InP (mp-20351) <1 0 0> <0 1 1> 0.077 181.6
SiC (mp-7631) <1 0 1> <0 1 0> 0.078 325.3
CaF2 (mp-2741) <1 0 0> <0 1 -1> 0.079 272.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 2 6 1 10 4
2 68 6 15 1 -2
6 6 17 0 2 3
1 15 0 11 3 6
10 1 2 3 9 7
4 -2 3 6 7 23
Compliance Tensor Sij (10-12Pa-1)
54.9 -0.6 -12.2 8.8 -69.9 12.2
-0.6 26.2 -11.7 -46 2.6 14
-12.2 -11.7 68.7 25.3 4.4 -16.4
8.8 -46 25.3 193.8 -32.9 -45.1
-69.9 2.6 4.4 -32.9 248 -59.5
12.2 14 -16.4 -45.1 -59.5 74.7
Shear Modulus GV
15 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
7.09
Poisson's Ratio
0.17

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sb2S2O (mp-861911) 0.6809 0.007 3
Hg2TeBr3 (mp-570125) 0.6433 0.005 3
TlSb5S8 (mp-3267) 0.6441 0.004 3
Ce(SbSe2)2 (mp-1080285) 0.6337 0.292 3
CaTiSiO5 (mp-704836) 0.7294 1.069 4
Bi2O3 (mp-23262) 0.7354 0.000 2
Te2I (mp-27655) 0.7147 0.000 2
Na3P11 (mp-473) 0.6627 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: Sb S O
Final Energy/Atom
-4.9074 eV
Corrected Energy
-106.2646 eV
-106.2646 eV = -98.1477 eV (uncorrected energy) - 8.1168 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 189834
  • 68346
  • 12120
  • 189835
  • 189831
  • 189833
  • 189832
Submitted by
User remarks:
  • Kermesite
  • Diantimony disulfide oxide

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)