material

ScOs2

ID:

mp-567612

DOI:

10.17188/1273957


Tags: Scandium 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
-0.393 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
13.98 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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 23.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 305.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.002 93.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 164.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.007 305.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.010 305.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.010 93.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.023 140.8
C (mp-48) <0 0 1> <0 0 1> 0.040 164.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.051 70.4
GaN (mp-804) <1 0 0> <1 0 0> 0.051 134.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.059 23.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.065 117.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.073 281.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.082 211.2
GaN (mp-804) <1 0 1> <1 0 0> 0.101 134.5
C (mp-48) <1 1 0> <1 0 0> 0.113 134.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.116 313.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.118 313.9
BN (mp-984) <0 0 1> <0 0 1> 0.119 70.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.128 233.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.129 352.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.144 305.1
C (mp-48) <1 1 1> <1 0 0> 0.165 134.5
Ni (mp-23) <1 1 0> <1 1 0> 0.166 155.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.173 179.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.175 305.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.177 281.7
BN (mp-984) <1 1 1> <1 0 0> 0.194 134.5
BN (mp-984) <1 1 0> <1 0 0> 0.220 134.5
Mg (mp-153) <1 0 0> <1 0 0> 0.239 134.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.255 258.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.256 281.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.257 211.2
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.263 269.0
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.272 303.7
GaN (mp-804) <0 0 1> <0 0 1> 0.276 281.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.295 140.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.303 269.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.306 305.1
Mg (mp-153) <0 0 1> <0 0 1> 0.321 164.3
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.341 224.2
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.341 313.9
AlN (mp-661) <1 0 1> <0 0 1> 0.351 375.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.363 352.1
Ni (mp-23) <1 1 1> <0 0 1> 0.369 281.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.389 155.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.400 352.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.404 134.5
Cu (mp-30) <1 1 0> <0 0 1> 0.442 93.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
332 202 185 0 0 -0
202 332 185 0 0 -0
185 185 330 0 0 -0
0 0 0 62 -0 0
0 0 0 -0 62 0
-0 -0 -0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
5.4 -2.3 -1.7 0 0 0
-2.3 5.4 -1.7 0 0 0
-1.7 -1.7 4.9 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 15.4
Shear Modulus GV
66 GPa
Bulk Modulus KV
237 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
237 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
237 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Os_pv
Final Energy/Atom
-9.9815 eV
Corrected Energy
-119.7785 eV
-119.7785 eV = -119.7785 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150515

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)