material

SiOs

ID:

mp-10015

DOI:

10.17188/1184825


Tags: Osmium silicide

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
-0.339 eV

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

Energy Above Hull / Atom
0.041 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
13.99 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
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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]
LaF3 (mp-905) <0 0 1> <1 1 1> 0.001 45.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.002 197.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.002 113.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.004 227.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.004 111.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.004 78.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.012 15.2
Al (mp-134) <1 1 1> <1 1 1> 0.012 197.2
Te2W (mp-22693) <1 1 0> <1 1 0> 0.016 111.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.017 271.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.019 43.8
SiC (mp-11714) <1 0 1> <1 1 1> 0.025 227.5
Cu (mp-30) <1 1 0> <1 1 0> 0.026 37.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.029 254.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.035 43.8
Te2W (mp-22693) <1 1 1> <1 1 1> 0.041 227.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.055 254.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.057 111.5
Au (mp-81) <1 1 0> <1 1 0> 0.059 24.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.060 43.8
Au (mp-81) <1 0 0> <1 0 0> 0.064 17.5
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.066 198.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.066 113.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.069 272.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.071 306.5
CsI (mp-614603) <1 1 1> <1 1 1> 0.076 106.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.081 227.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.107 136.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.111 131.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.111 332.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.112 182.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.113 272.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.115 148.6
GaTe (mp-542812) <1 0 1> <1 1 0> 0.122 99.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.134 183.9
CdS (mp-672) <0 0 1> <1 1 1> 0.140 15.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.151 218.9
GaTe (mp-542812) <1 0 0> <1 1 0> 0.168 136.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.170 60.7
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.171 161.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.172 218.9
CdS (mp-672) <1 1 1> <1 1 1> 0.172 257.9
CdS (mp-672) <1 0 0> <1 1 0> 0.175 86.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.180 254.0
Ag (mp-124) <1 1 0> <1 1 0> 0.185 24.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.195 136.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.199 43.8
Ag (mp-124) <1 0 0> <1 0 0> 0.201 17.5
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.208 227.7
Mg (mp-153) <0 0 1> <1 1 1> 0.216 60.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
570 158 158 0 0 0
158 570 158 0 0 0
158 158 570 0 0 0
0 0 0 95 0 0
0 0 0 0 95 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
2 -0.4 -0.4 0 0 0
-0.4 2 -0.4 0 0 0
-0.4 -0.4 2 0 0 0
0 0 0 10.5 0 0
0 0 0 0 10.5 0
0 0 0 0 0 10.5
Shear Modulus GV
139 GPa
Bulk Modulus KV
295 GPa
Shear Modulus GR
121 GPa
Bulk Modulus KR
295 GPa
Shear Modulus GVRH
130 GPa
Bulk Modulus KVRH
295 GPa
Elastic Anisotropy
0.76
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Si Os_pv
Final Energy/Atom
-8.6603 eV
Corrected Energy
-17.3205 eV
-17.3205 eV = -17.3205 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43417

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)