material

Sc2Co

ID:

mp-30562

DOI:

10.17188/1204954


Tags: High pressure experimental phase Cobalt scandium (1/2)

Material Details

Final Magnetic Moment
-0.004 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
-0.257 eV

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

Energy Above Hull / Atom
0.011 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zr2Co (mp-628) 0.2888 0.000 2
Mg2Pt (mp-13208) 0.3425 0.000 2
Zr2Fe (mp-1159) 0.1698 0.017 2
RhPb2 (mp-321) 0.3679 0.000 2
Ni2B (mp-2536) 0.3768 0.000 2
Ta4FeP (mp-22444) 0.5963 0.039 3
Nb4CoSi (mp-10003) 0.6926 0.019 3
K(SnAu2)2 (mp-30402) 0.6719 0.014 3
Ce(Ni2Sn)2 (mp-510125) 0.6433 0.009 3
Nb4CoP (mp-21447) 0.6913 0.043 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Co
Final Energy/Atom
-6.8501 eV
Corrected Energy
-41.1007 eV
-41.1007 eV = -41.1007 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102643
  • 624942
  • 624931
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt scandium (1/2)

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)