material

Os

ID:

mp-49

DOI:

10.17188/1208475


Tags: High pressure experimental phase Osmium - HCP Osmium 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
Non-magnetic
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
22.00 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 ↑ ↓

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]
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
Weighted surface energy γ
3.37 J/m2 (0.21 eV/Å2)
Weighted work function Φ
4.64 eV
Shape factor η
5.10
Surface energy anisotropy αγ
0.071
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(0001) 2.92, 0.18 5.29 0.19
(1010) 3.40, 0.21 4.44 0.26
(1011) 3.45, 0.22 4.37 0.38
(2021) 3.54, 0.22 5.10 0.00
(1012) 3.60, 0.22 4.78 0.10
(2112) 3.76, 0.23 4.93 0.04
(2132) 3.83, 0.24 4.74 0.01
(2131) 3.87, 0.24 4.56 0.01
(1121) 3.93, 0.25 4.44 0.00
(2130) 3.96, 0.25 4.24 0.00
(2241) 4.04, 0.25 4.53 0.00
(1120) 4.11, 0.26 4.69 0.00

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

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -11.225 14.372 22.167 7.565
pack_evans_james -11.224 14.373 2.453 3.858
vinet -11.228 14.360 22.667 5.932
tait -11.226 14.361 2.482 6.020
birch_euler -11.226 14.368 2.786 0.886
pourier_tarantola -11.234 14.354 0.434 2.930
birch_lagrange -11.256 14.364 1.632 6.475
murnaghan -11.221 14.391 2.389 3.696
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaMg14Sn (mp-1028260) 0.0776 0.048 3
Mg14ZrSn (mp-1027921) 0.0847 0.043 3
LiMg6Sn (mp-1021403) 0.0770 0.040 3
Mg6SnSb (mp-1021371) 0.0806 0.113 3
LiMg6Ga (mp-1021278) 0.0837 0.037 3
Cr8Ni50Mo15W2 (mp-767372) 0.2748 0.030 4
CrFeCoNi (mp-1012640) 0.1506 0.060 4
CrFeCoNi (mp-1096923) 0.3922 0.132 4
Sm3Er (mp-979614) 0.0137 0.024 2
Ni3S (mp-976881) 0.0125 0.370 2
YZr (mp-971933) 0.0037 0.112 2
PmHo (mp-973796) 0.0126 0.029 2
Mg3Sc (mp-864937) 0.0035 0.000 2
Pr (mp-1059256) 0.0239 0.000 1
Be (mp-87) 0.0018 0.000 1
Ru (mp-33) 0.0019 0.010 1
Fe (mp-136) 0.0079 0.080 1
Sc (mp-1057622) 0.0149 0.003 1
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: Os_pv
Final Energy/Atom
-11.2198 eV
Corrected Energy
-22.4396 eV
-22.4396 eV = -22.4396 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 40323
  • 52003
  • 169092
  • 186796
  • 186795
  • 186794
  • 647701
  • 647703
  • 426962
  • 186793
  • 52262
  • 181138
  • 181136
  • 77767
  • 647702
  • 186792
  • 181104
  • 181139
  • 53812
  • 186791
  • 64993
Submitted by
User remarks:
  • High pressure experimental phase
  • Osmium

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)