material

OsO4

ID:

mp-540783

DOI:

10.17188/1264770


Tags: Osmium tetroxide Osmium(VIII) 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
Unknown
Formation Energy / Atom
-1.553 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
4.51 g/cm3

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

Decomposes To
Stable
Band Gap
3.347 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
WS2 (mp-224) <1 0 0> <1 0 1> 0.001 226.6
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.002 157.7
Ga2O3 (mp-886) <1 0 0> <1 0 -1> 0.002 236.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.003 212.8
Mg (mp-153) <1 0 1> <1 0 0> 0.003 170.2
Ni (mp-23) <1 0 0> <1 0 -1> 0.003 284.0
C (mp-48) <1 0 1> <1 1 0> 0.004 179.2
Mg (mp-153) <1 0 0> <1 0 1> 0.004 151.1
Cu (mp-30) <1 0 0> <1 0 0> 0.005 297.9
BN (mp-984) <1 0 0> <0 0 1> 0.005 232.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.005 186.0
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.005 127.7
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.006 325.5
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.006 315.3
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.006 325.5
C (mp-66) <1 0 0> <1 0 0> 0.007 297.9
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.007 170.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 186.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 186.0
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.007 315.3
TiO2 (mp-2657) <1 1 1> <1 0 -1> 0.007 236.7
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.008 297.9
C (mp-48) <0 0 1> <0 0 1> 0.008 232.5
BN (mp-984) <1 0 1> <1 1 1> 0.008 218.4
LiGaO2 (mp-5854) <0 1 0> <1 0 -1> 0.008 331.3
GaN (mp-804) <0 0 1> <0 0 1> 0.008 186.0
C (mp-48) <1 0 0> <0 0 1> 0.008 232.5
ZnO (mp-2133) <1 1 1> <1 1 1> 0.009 218.4
AlN (mp-661) <1 1 1> <0 1 0> 0.009 315.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.009 325.5
GaN (mp-804) <1 0 1> <1 0 0> 0.009 170.2
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.009 302.2
Mg (mp-153) <0 0 1> <0 0 1> 0.009 186.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.009 170.2
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.010 236.5
CdS (mp-672) <1 0 0> <1 0 1> 0.011 226.6
GaN (mp-804) <1 0 0> <1 0 1> 0.011 151.1
TiO2 (mp-390) <1 1 1> <1 1 0> 0.011 268.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.012 186.0
AlN (mp-661) <1 1 0> <1 1 0> 0.012 268.8
AlN (mp-661) <1 0 1> <1 0 0> 0.012 297.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.012 279.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.012 340.5
Cu (mp-30) <1 1 0> <1 0 0> 0.013 170.2
BN (mp-984) <0 0 1> <0 1 0> 0.013 236.5
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.013 179.2
Ni (mp-23) <1 1 0> <0 0 1> 0.014 139.5
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.014 236.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.014 232.5
Te2W (mp-22693) <0 0 1> <0 0 1> 0.014 325.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
9 2 4 0 0 0
2 6 2 0 -0 0
4 2 8 0 0 0
0 0 0 2 0 -0
0 -0 0 0 3 0
0 0 0 -0 0 2
Compliance Tensor Sij (10-12Pa-1)
142.1 -28.2 -62.5 0 -12.4 0
-28.2 175.5 -24.1 0 16.5 0
-62.5 -24.1 164 0 -7.2 0
0 0 0 460.9 0 86.6
-12.4 16.5 -7.2 0 296.1 0
0 0 0 86.6 0 458.4
Shear Modulus GV
3 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Os_pv O
Final Energy/Atom
-7.1826 eV
Corrected Energy
-77.4446 eV
-77.4446 eV = -71.8263 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246791
  • 23803
  • 63

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)