material

YOs2

ID:

mp-570670

DOI:

10.17188/1275847


Tags: Yttrium osmium (1/2)

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
-0.309 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
14.28 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]
GaN (mp-804) <0 0 1> <0 0 1> 0.007 170.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.010 332.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.025 170.6
CdS (mp-672) <0 0 1> <0 0 1> 0.026 292.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.030 316.8
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.038 247.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.053 142.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.055 237.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.063 292.5
Cu (mp-30) <1 1 1> <0 0 1> 0.064 292.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.067 170.6
BN (mp-984) <1 0 1> <0 0 1> 0.114 219.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.133 292.5
C (mp-66) <1 0 0> <1 0 0> 0.137 190.1
GaN (mp-804) <1 1 0> <0 0 1> 0.141 146.2
ZnO (mp-2133) <1 1 0> <1 0 1> 0.143 213.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.151 82.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.151 365.6
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.163 213.7
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.165 85.9
BN (mp-984) <0 0 1> <1 0 0> 0.172 142.6
Ge (mp-32) <1 1 1> <0 0 1> 0.178 170.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.179 292.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.204 341.2
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.205 257.6
KCl (mp-23193) <1 0 0> <1 1 0> 0.209 82.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.211 97.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.221 195.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.229 164.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.235 170.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.238 237.7
Al (mp-134) <1 1 0> <0 0 1> 0.238 365.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.242 268.1
Al (mp-134) <1 0 0> <1 1 0> 0.268 82.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.276 164.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.280 164.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.289 142.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.294 164.7
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.313 267.1
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.316 160.3
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.319 213.7
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.332 213.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.345 292.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.345 292.5
LiF (mp-1138) <1 0 0> <1 1 0> 0.346 82.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.348 292.5
C (mp-66) <1 1 1> <0 0 1> 0.350 292.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.350 219.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.358 316.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.359 247.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
281 189 181 0 0 0
189 281 181 0 0 0
181 181 254 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
7.8 -3.1 -3.3 0 0 0
-3.1 7.8 -3.3 0 0 0
-3.3 -3.3 8.7 0 0 0
0 0 0 17.4 0 0
0 0 0 0 17.4 0
0 0 0 0 0 21.8
Shear Modulus GV
50 GPa
Bulk Modulus KV
213 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
212 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
212 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Y_sv Os_pv
Final Energy/Atom
-9.9433 eV
Corrected Energy
-119.3191 eV
-119.3191 eV = -119.3191 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150518

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)