material

ScCo3C

ID:

mp-10270

DOI:

10.17188/1186865


Tags: High pressure experimental phase Cobalt scandium carbide (3/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.292 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
7.01 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 ↑ ↓

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 1> <1 0 0> 0.001 217.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.001 164.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.002 164.4
Al (mp-134) <1 1 0> <1 1 0> 0.003 184.9
Al (mp-134) <1 0 0> <1 0 0> 0.003 130.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.005 72.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.005 72.6
GaSe (mp-1943) <1 0 0> <1 0 0> 0.006 203.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.007 14.5
GaSe (mp-1943) <1 0 1> <1 0 0> 0.009 276.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.011 164.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.014 123.3
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.015 125.8
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.016 75.5
C (mp-48) <0 0 1> <1 1 1> 0.019 100.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.030 184.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.031 130.8
SiC (mp-7631) <1 1 1> <1 0 0> 0.040 247.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.051 25.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.053 72.6
CdTe (mp-406) <1 1 1> <1 1 1> 0.057 75.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.058 61.6
C (mp-48) <1 0 1> <1 0 0> 0.063 217.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.065 184.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.068 184.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.068 130.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.071 130.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.075 164.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.076 75.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.077 61.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.077 82.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.080 100.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.082 82.2
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.088 287.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.090 164.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.092 101.7
AlN (mp-661) <0 0 1> <1 1 1> 0.094 25.2
C (mp-66) <1 1 0> <1 1 0> 0.094 164.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.097 75.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.098 61.6
C (mp-66) <1 0 0> <1 0 0> 0.099 116.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.102 25.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.112 164.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.113 25.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.113 184.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.118 130.8
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.122 261.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.133 184.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.135 164.4
Cu (mp-30) <1 1 0> <1 1 0> 0.138 164.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
388 128 128 0 0 0
128 388 128 0 0 0
128 128 388 0 0 0
0 0 0 82 0 0
0 0 0 0 82 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.8 -0.8 0 0 0
-0.8 3.1 -0.8 0 0 0
-0.8 -0.8 3.1 0 0 0
0 0 0 12.2 0 0
0 0 0 0 12.2 0
0 0 0 0 0 12.2
Shear Modulus GV
101 GPa
Bulk Modulus KV
214 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
214 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
214 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Ni4N (mp-20839) 0.0000 2.017 2
Ca3N2 (mp-1013524) 0.0000 0.511 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Ca3P2 (mp-1013547) 0.0000 0.148 2
RbSbO3 (mp-975206) 0.0000 0.096 3
Dy3InC (mp-19881) 0.0000 0.000 3
CaMnO3 (mp-1017467) 0.0000 0.117 3
ZnSnO3 (mp-1016902) 0.0000 0.713 3
BaTaO3 (mp-754678) 0.0000 0.035 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 6
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: C Sc_sv Co
Final Energy/Atom
-7.6702 eV
Corrected Energy
-38.3508 eV
-38.3508 eV = -38.3508 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76793
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt scandium carbide (3/1/1)

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)