material

Sc2Co

ID:

mp-30562

DOI:

10.17188/1204954


Tags: Cobalt scandium (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
Unknown
Formation Energy / Atom
-0.260 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.009 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
4.42 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Sc3Co + ScCo
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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnO (mp-2133) <1 0 0> <1 1 1> 0.000 192.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.000 198.5
C (mp-48) <1 0 1> <1 0 0> 0.002 319.8
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.006 251.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.007 317.5
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.010 198.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.016 317.5
Cu (mp-30) <1 1 0> <0 0 1> 0.016 277.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.019 39.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.020 317.5
InP (mp-20351) <1 0 0> <0 0 1> 0.020 317.5
AlN (mp-661) <1 0 1> <1 1 0> 0.022 301.5
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.026 158.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.027 355.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.028 71.1
LaF3 (mp-905) <1 0 0> <1 1 1> 0.028 320.2
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.029 277.8
Ni (mp-23) <1 0 0> <0 0 1> 0.037 158.8
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.039 256.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.040 317.5
LiF (mp-1138) <1 1 1> <1 0 1> 0.047 319.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.048 79.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.051 106.6
C (mp-48) <1 1 0> <1 0 1> 0.053 266.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.055 106.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.060 284.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.071 317.5
Te2W (mp-22693) <1 0 1> <0 0 1> 0.072 198.5
C (mp-48) <0 0 1> <1 0 0> 0.074 177.7
C (mp-48) <1 0 0> <1 0 0> 0.076 213.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.081 355.4
Mg (mp-153) <1 0 0> <0 0 1> 0.088 198.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.089 150.8
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.094 213.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.096 251.3
C (mp-48) <1 1 1> <1 0 1> 0.100 266.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.101 319.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.107 177.7
Ni (mp-23) <1 1 0> <1 1 1> 0.108 192.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.112 277.8
Au (mp-81) <1 0 0> <0 0 1> 0.118 158.8
PbSe (mp-2201) <1 1 0> <0 0 1> 0.124 277.8
CdS (mp-672) <0 0 1> <0 0 1> 0.131 317.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.132 177.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.135 357.2
Cu (mp-30) <1 1 1> <1 0 0> 0.142 248.8
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.154 150.8
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.156 159.8
LiNbO3 (mp-3731) <1 1 0> <1 1 1> 0.157 128.1
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.158 251.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
155 49 49 0 0 0
49 133 83 0 0 0
49 83 133 0 0 0
0 0 0 21 0 0
0 0 0 0 2 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
7.5 -1.7 -1.7 0 0 0
-1.7 12.6 -7.2 0 0 0
-1.7 -7.2 12.6 0 0 0
0 0 0 48.5 0 0
0 0 0 0 621.5 0
0 0 0 0 0 621.5
Shear Modulus GV
21 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
23.14
Poisson's Ratio
0.43

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
-6.8504 eV
Corrected Energy
-41.1024 eV
-41.1024 eV = -41.1024 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102643

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)