material

SiOs

ID:

mp-2488

DOI:

10.17188/1200292


Tags: Osmium silicide Osmium silicide (1/1)

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
-0.368 eV

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

Energy Above Hull / Atom
0.012 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
13.16 g/cm3

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

Decomposes To
Si3Os2 + Os
Band Gap
0.512 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
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 ↑ ↓

  • 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]
C (mp-66) <1 0 0> <1 0 0> 0.000 114.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.014 292.5
Ag (mp-124) <1 1 0> <1 1 0> 0.019 97.5
Cu (mp-30) <1 1 1> <1 1 1> 0.020 159.2
Ag (mp-124) <1 1 1> <1 1 1> 0.020 119.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.026 159.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.027 229.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.028 119.4
Ni (mp-23) <1 1 1> <1 1 1> 0.035 278.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.041 206.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.044 160.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.046 114.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.054 130.0
Te2W (mp-22693) <1 1 1> <1 1 0> 0.056 227.5
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.057 159.2
C (mp-48) <0 0 1> <1 0 0> 0.061 183.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.065 260.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.068 114.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.072 275.8
Au (mp-81) <1 1 0> <1 1 0> 0.095 97.5
Au (mp-81) <1 1 1> <1 1 1> 0.099 119.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.102 206.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.103 183.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.106 114.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.111 229.8
CdS (mp-672) <1 1 1> <1 0 0> 0.113 206.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.117 159.2
GaN (mp-804) <1 1 0> <1 1 0> 0.121 260.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.121 130.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.123 206.9
GaP (mp-2490) <1 1 1> <1 1 1> 0.126 159.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.130 159.2
TiO2 (mp-390) <1 1 0> <1 1 0> 0.133 260.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.165 275.8
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.166 260.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.195 229.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.203 91.9
InSb (mp-20012) <1 1 1> <1 0 0> 0.204 229.8
CdTe (mp-406) <1 1 1> <1 0 0> 0.215 229.8
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.231 278.7
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.250 325.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.276 130.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.294 130.0
Mg (mp-153) <1 0 1> <1 1 1> 0.300 278.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.319 278.7
WS2 (mp-224) <1 0 1> <1 1 0> 0.321 227.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.346 275.8
Mg (mp-153) <0 0 1> <1 1 0> 0.360 130.0
Ni (mp-23) <1 1 0> <1 1 0> 0.363 195.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.379 183.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
250 191 191 0 0 0
191 250 191 0 0 0
191 191 250 0 0 0
0 0 0 149 0 0
0 0 0 0 149 0
0 0 0 0 0 149
Compliance Tensor Sij (10-12Pa-1)
11.9 -5.2 -5.2 0 0 0
-5.2 11.9 -5.2 0 0 0
-5.2 -5.2 11.9 0 0 0
0 0 0 6.7 0 0
0 0 0 0 6.7 0
0 0 0 0 0 6.7
Shear Modulus GV
101 GPa
Bulk Modulus KV
211 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
3.96
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 1.33807 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.33807 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 1.33807
Piezoelectric Modulus ‖eijmax
0.77254 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Si Os_pv
Final Energy/Atom
-8.6894 eV
Corrected Energy
-69.5156 eV
-69.5156 eV = -69.5156 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79232
  • 15692

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)