material

OsS2

ID:

mp-20905

DOI:

10.17188/1196100


Tags: Erlichmanite High pressure experimental phase Osmium(II) persulfide Osmium 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
Non-magnetic
Formation Energy / Atom
-0.805 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
9.30 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.003 288.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.003 32.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.008 64.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.008 222.3
BN (mp-984) <1 0 1> <1 1 0> 0.009 181.5
Ni (mp-23) <1 0 0> <1 0 0> 0.009 160.4
C (mp-66) <1 0 0> <1 0 0> 0.023 64.2
Au (mp-81) <1 1 0> <1 1 0> 0.037 272.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.054 222.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.063 222.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.068 222.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.070 166.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.070 181.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.078 288.7
CdS (mp-672) <1 0 0> <1 1 0> 0.081 317.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.094 288.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.100 224.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.104 55.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.106 224.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.107 45.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.116 32.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.118 90.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.122 64.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.130 136.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.130 96.2
Ag (mp-124) <1 1 0> <1 1 0> 0.132 272.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.150 222.3
C (mp-48) <0 0 1> <1 0 0> 0.151 256.7
Al (mp-134) <1 1 1> <1 0 0> 0.151 224.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.185 317.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.186 45.4
C (mp-48) <1 0 1> <1 0 0> 0.192 256.7
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.197 317.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.201 166.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.202 32.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.258 64.2
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.258 222.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.259 333.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.270 166.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.288 272.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.296 160.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.298 160.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.311 128.3
Al (mp-134) <1 1 0> <1 1 0> 0.322 45.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.332 160.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.336 160.4
InP (mp-20351) <1 0 0> <1 0 0> 0.349 288.7
Al (mp-134) <1 0 0> <1 0 0> 0.350 32.1
BN (mp-984) <1 0 0> <1 0 0> 0.381 96.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.389 256.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
452 64 64 0 0 0
64 452 64 0 0 0
64 64 452 0 0 0
0 0 0 111 0 0
0 0 0 0 111 0
0 0 0 0 0 111
Compliance Tensor Sij (10-12Pa-1)
2.3 -0.3 -0.3 0 0 0
-0.3 2.3 -0.3 0 0 0
-0.3 -0.3 2.3 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Shear Modulus GV
144 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
134 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
139 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NiAsS (mp-3830) 0.1379 0.000 3
NiPS (mp-505820) 0.1528 0.000 3
CoAsS (mp-4627) 0.1638 0.000 3
AsPdSe (mp-10849) 0.1329 0.000 3
SbPdSe (mp-4368) 0.1765 0.000 3
Li2Co3BiO8 (mp-770594) 0.5959 0.010 4
Li2Co3SnO8 (mp-765424) 0.5739 0.047 4
Li2Cr3SnO8 (mp-770200) 0.5948 0.028 4
Li2Ni3SnO8 (mp-775515) 0.5837 0.040 4
CuAsPtS2 (mp-1078511) 0.5335 0.000 4
SiAs2 (mp-21268) 0.0028 0.127 2
As2Pd (mp-20465) 0.0245 0.000 2
NiP2 (mp-22619) 0.0041 0.000 2
As2Pt (mp-2513) 0.0214 0.000 2
FeS2 (mp-226) 0.0355 0.007 2
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.7461 0.062 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.7357 0.079 5
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 Os_pv
Final Energy/Atom
-6.8547 eV
Corrected Energy
-87.5639 eV
-87.5639 eV = -82.2562 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56020
  • 24187
  • 647750
  • 300224
  • 647749
Submitted by
User remarks:
  • Erlichmanite
  • High pressure experimental phase
  • Osmium sulfide

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)