material

Os

ID:

mp-49

DOI:

10.17188/1208475


Tags: Osmium Osmium - hcp Osmium - HCP

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
0.000 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
21.99 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 205.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 26.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 26.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.007 125.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.012 96.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.016 86.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.016 86.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.019 125.7
Mg (mp-153) <1 1 1> <0 0 1> 0.029 211.8
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.031 54.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.042 48.0
Mg (mp-153) <0 0 1> <0 0 1> 0.059 26.5
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.065 125.7
SiC (mp-7631) <1 0 0> <1 1 1> 0.075 327.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.081 165.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.083 178.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.089 79.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.098 132.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.105 86.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.106 19.9
ZnO (mp-2133) <1 0 1> <1 0 1> 0.126 178.1
CdS (mp-672) <0 0 1> <0 0 1> 0.126 46.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.131 211.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.141 139.0
KCl (mp-23193) <1 1 0> <1 1 1> 0.171 174.5
Ni (mp-23) <1 1 1> <0 0 1> 0.175 86.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.191 205.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.192 211.8
Si (mp-149) <1 1 1> <0 0 1> 0.210 205.2
Cu (mp-30) <1 0 0> <1 0 0> 0.215 144.0
CsI (mp-614603) <1 1 1> <0 0 1> 0.227 105.9
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.249 205.5
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.268 65.4
CdS (mp-672) <1 0 0> <0 0 1> 0.288 231.6
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.293 211.8
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.293 62.3
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.293 108.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.297 132.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.314 180.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.320 52.9
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.334 207.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.353 84.0
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.365 166.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.382 218.4
PbS (mp-21276) <1 1 0> <1 0 1> 0.392 205.5
Si (mp-149) <1 0 0> <0 0 1> 0.399 211.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.422 211.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.422 79.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.443 92.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.445 96.0
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) 2.92, 0.18 0.19
(1010) 3.40, 0.21 0.26
(1011) 3.45, 0.22 0.38
(2021) 3.54, 0.22 0.01
(1012) 3.60, 0.22 0.10
(2112) 3.76, 0.23 0.04
(2132) 3.83, 0.24 0.01
(2131) 3.87, 0.24 0.01
(1121) 3.93, 0.25 0.00
(2130) 3.96, 0.25 0.00
(2241) 4.04, 0.25 0.00
(1120) 4.11, 0.26 0.00

Average (area-fraction-weighted) surface energy:
     γ = 3.37, 0.21

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
730 226 220 0 0 0
226 730 220 0 0 0
220 220 824 0 0 0
0 0 0 252 0 0
0 0 0 0 252 0
0 0 0 0 0 252
Compliance Tensor Sij (10-12Pa-1)
1.6 -0.4 -0.3 0 0 0
-0.4 1.6 -0.3 0 0 0
-0.3 -0.3 1.4 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Shear Modulus GV
259 GPa
Bulk Modulus KV
402 GPa
Shear Modulus GR
258 GPa
Bulk Modulus KR
401 GPa
Shear Modulus GVRH
259 GPa
Bulk Modulus KVRH
401 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Os_pv
Final Energy/Atom
-11.2174 eV
Corrected Energy
-22.4348 eV
-22.4348 eV = -22.4348 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 64993
  • 181136
  • 52003
  • 169092
  • 52262
  • 77767
  • 181104
  • 181138
  • 40323
  • 53812
  • 647701
  • 647702
  • 647703
  • 181139

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)