material

ScCo

ID:

mp-2212

DOI:

10.17188/1197358


Tags: Cobalt scandium (1/1)

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
-0.366 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
5.68 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.001 220.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.002 50.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.004 219.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.008 123.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.008 87.6
PbSe (mp-2201) <1 1 1> <1 1 1> 0.010 67.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.010 55.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.010 123.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.010 38.9
AlN (mp-661) <1 0 1> <1 0 0> 0.012 107.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.014 67.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.015 67.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.015 123.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.016 87.6
InP (mp-20351) <1 1 0> <1 1 0> 0.021 151.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.022 126.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.027 67.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.027 55.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.027 87.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.028 38.9
Au (mp-81) <1 0 0> <1 0 0> 0.030 87.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.032 204.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.032 126.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.039 194.6
Cu (mp-30) <1 1 1> <1 1 1> 0.042 67.4
Cu (mp-30) <1 1 0> <1 1 0> 0.042 55.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.046 67.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.047 55.0
AlN (mp-661) <1 0 0> <1 0 0> 0.047 77.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.048 38.9
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.049 243.3
AlN (mp-661) <0 0 1> <1 0 0> 0.049 68.1
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.053 202.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.057 41.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.057 151.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.058 29.2
BN (mp-984) <1 0 0> <1 1 1> 0.059 134.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.066 151.4
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.071 204.4
SiC (mp-7631) <1 0 1> <1 1 0> 0.073 96.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.073 261.5
CaCO3 (mp-3953) <1 0 1> <1 1 1> 0.082 269.7
GaN (mp-804) <1 0 1> <1 1 0> 0.092 96.3
Ni (mp-23) <1 0 0> <1 0 0> 0.094 48.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.094 87.6
Ag (mp-124) <1 0 0> <1 0 0> 0.095 87.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.098 243.3
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.108 269.7
GaN (mp-804) <0 0 1> <1 1 1> 0.109 118.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.111 123.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 73 73 0 0 0
73 217 73 0 0 0
73 73 217 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.4 -1.4 0 0 0
-1.4 5.6 -1.4 0 0 0
-1.4 -1.4 5.6 0 0 0
0 0 0 19.1 0 0
0 0 0 0 19.1 0
0 0 0 0 0 19.1
Shear Modulus GV
60 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Co
Final Energy/Atom
-7.0862 eV
Corrected Energy
-14.1723 eV
-14.1723 eV = -14.1723 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102642
  • 624932

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)