material

ScCoC2

ID:

mp-615314

DOI:

10.17188/1277805


Tags: High pressure experimental phase Scandium cobalt carbide (1/1/2)

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
Non-magnetic
Formation Energy / Atom
-0.322 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
5.23 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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]
MgO (mp-1265) <1 0 0> <0 0 1> 0.001 90.7
C (mp-66) <1 0 0> <0 0 1> 0.002 102.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.003 272.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.003 204.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.006 217.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.006 113.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.006 226.8
C (mp-66) <1 1 0> <1 0 0> 0.008 72.4
Al (mp-134) <1 0 0> <0 0 1> 0.011 147.4
SiC (mp-11714) <1 1 0> <1 0 0> 0.014 217.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.018 217.2
CdSe (mp-2691) <1 1 0> <1 0 0> 0.024 217.2
InAs (mp-20305) <1 1 0> <1 0 0> 0.025 217.2
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.042 226.8
GaSb (mp-1156) <1 1 0> <1 0 0> 0.042 217.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.046 147.4
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.052 186.7
CsI (mp-614603) <1 0 0> <1 0 1> 0.064 186.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.070 272.1
Ag (mp-124) <1 1 1> <0 0 1> 0.072 238.1
Ag (mp-124) <1 1 0> <0 0 1> 0.074 170.1
PbSe (mp-2201) <1 1 0> <1 0 0> 0.074 217.2
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.075 133.3
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.087 217.2
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.087 113.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.100 226.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.105 147.4
GaN (mp-804) <1 1 1> <0 0 1> 0.110 306.1
WS2 (mp-224) <1 0 0> <1 1 0> 0.110 136.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.117 217.2
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.123 136.5
LiTaO3 (mp-3666) <1 1 0> <1 1 1> 0.124 251.8
CsI (mp-614603) <1 1 0> <1 0 0> 0.139 265.5
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.142 170.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.149 56.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.150 133.3
Au (mp-81) <1 1 1> <0 0 1> 0.150 238.1
Au (mp-81) <1 1 0> <0 0 1> 0.153 170.1
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.166 313.7
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.169 217.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.173 217.2
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.174 102.0
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.181 293.3
WS2 (mp-224) <1 0 1> <1 1 0> 0.183 136.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.190 90.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.197 120.7
TiO2 (mp-390) <1 1 0> <1 0 0> 0.208 313.7
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.210 186.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.221 204.8
LiNbO3 (mp-3731) <1 1 0> <1 1 1> 0.223 251.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
325 142 116 0 0 0
142 325 116 0 0 0
116 116 413 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 173
Compliance Tensor Sij (10-12Pa-1)
4 -1.5 -0.7 0 0 0
-1.5 4 -0.7 0 0 0
-0.7 -0.7 2.8 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 5.8
Shear Modulus GV
109 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
200 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
201 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
La3Ni2B2N3 (mp-6114) 0.6595 0.000 4
YNiBC (mp-612670) 0.1886 0.000 4
Ce3Ni2B2N3 (mp-21136) 0.5086 0.000 4
LaNiBN (mp-20881) 0.4115 0.000 4
LuNiBC (mp-6188) 0.1403 0.000 4
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 C
Final Energy/Atom
-8.2959 eV
Corrected Energy
-66.3671 eV
-66.3671 eV = -66.3671 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 62598
Submitted by
User remarks:
  • High pressure experimental phase
  • Scandium cobalt carbide (1/1/2)

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)