material

ScCo2

ID:

mp-253

DOI:

10.17188/1200582


Tags: Cobalt scandium (2/1) Scandium cobalt (1/2)

Material Details

Final Magnetic Moment
3.551 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
-0.350 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
6.59 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.009 190.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.014 190.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.016 238.0
Si (mp-149) <1 0 0> <1 0 0> 0.019 238.0
InP (mp-20351) <1 1 0> <1 1 0> 0.024 201.9
InP (mp-20351) <1 1 1> <1 1 1> 0.024 247.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.033 333.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.036 333.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.037 95.2
Cu (mp-30) <1 1 0> <1 1 0> 0.039 201.9
CdS (mp-672) <0 0 1> <1 1 1> 0.050 247.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.062 190.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.064 201.9
PbS (mp-21276) <1 1 1> <1 1 1> 0.064 247.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.069 238.0
Cu (mp-30) <1 0 0> <1 0 0> 0.075 238.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.076 190.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.077 269.2
CdS (mp-672) <1 1 0> <1 1 0> 0.104 201.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.112 269.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.125 190.4
CdS (mp-672) <1 0 0> <1 0 0> 0.135 142.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.157 201.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.165 190.4
C (mp-66) <1 1 0> <1 1 0> 0.165 201.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.169 247.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.177 142.8
Mg (mp-153) <1 1 1> <1 0 0> 0.195 238.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.222 190.4
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.223 285.6
BN (mp-984) <0 0 1> <1 0 0> 0.224 333.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.228 142.8
GaAs (mp-2534) <1 1 1> <1 0 0> 0.232 285.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.245 238.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.245 134.6
Ge (mp-32) <1 1 1> <1 0 0> 0.267 285.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.274 201.9
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.278 164.9
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.284 164.9
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.286 164.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.302 134.6
Ni (mp-23) <1 0 0> <1 1 1> 0.331 247.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.345 238.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.348 190.4
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.351 269.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.374 238.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.374 238.0
Mg (mp-153) <0 0 1> <1 0 0> 0.377 238.0
Ni (mp-23) <1 1 0> <1 0 0> 0.394 238.0
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.394 164.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 119 119 0 0 0
119 189 119 0 0 0
119 119 189 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
10.3 -4 -4 0 0 0
-4 10.3 -4 0 0 0
-4 -4 10.3 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Shear Modulus GV
49 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Co
Final Energy/Atom
-7.2004 eV
Corrected Energy
-43.2027 eV
-43.2027 eV = -43.2027 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 603233
  • 624934
  • 624937
  • 624939
  • 150739
  • 102644
  • 102645

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)