material

YCoC2
ID:

mp-4248
DOI:

10.17188/1207998

Tags: Yttrium cobalt carbide (1/1/2) High pressure experimental phase Cobalt yttrium 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
-0.336 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
5.88 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
Amm2 [38]
Hall
A 2 2
Point Group
mm2
Crystal System
orthorhombic

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]
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.001 138.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.002 172.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.002 172.9
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.009 126.2
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.014 311.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.017 138.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.017 138.3
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.022 172.9
PbS (mp-21276) <1 0 0> <0 1 0> 0.023 107.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.038 138.3
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.039 80.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.045 307.7
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.056 190.9
C (mp-66) <1 0 0> <0 1 0> 0.066 64.5
InP (mp-20351) <1 0 0> <0 1 0> 0.070 107.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.071 189.4
TePb (mp-19717) <1 1 0> <0 1 1> 0.082 242.3
C (mp-66) <1 1 0> <0 1 1> 0.084 53.9
MgO (mp-1265) <1 0 0> <0 1 0> 0.085 107.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 1> 0.085 161.6
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.086 252.3
KP(HO2)2 (mp-23959) <0 1 1> <0 1 1> 0.088 107.7
CaCO3 (mp-3953) <1 0 1> <0 1 1> 0.093 269.3
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.096 190.9
GaN (mp-804) <0 0 1> <0 0 1> 0.099 81.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.102 226.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.104 69.1
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.106 172.9
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.106 258.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.112 324.8
SiC (mp-7631) <1 0 0> <0 1 0> 0.115 279.7
Cu (mp-30) <1 0 0> <0 1 0> 0.128 64.5
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.134 193.6
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.135 126.2
SiC (mp-7631) <1 0 1> <0 1 0> 0.137 193.6
MgO (mp-1265) <1 1 1> <1 0 0> 0.139 189.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.142 178.2
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.158 190.9
Al (mp-134) <1 1 0> <1 1 0> 0.162 69.1
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.164 188.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.165 145.8
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.165 134.6
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.173 215.1
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.181 275.3
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.187 126.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.192 69.1
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.193 190.9
LaF3 (mp-905) <1 0 0> <0 1 1> 0.196 53.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.196 138.3
Mg (mp-153) <1 1 0> <1 1 1> 0.197 114.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
385 163 74 0 0 0
163 315 93 0 0 0
74 93 218 0 0 0
0 0 0 81 0 0
0 0 0 0 80 0
0 0 0 0 0 131
Compliance Tensor Sij (10-12Pa-1)
3.4 -1.6 -0.5 0 0 0
-1.6 4.4 -1.3 0 0 0
-0.5 -1.3 5.3 0 0 0
0 0 0 12.4 0 0
0 0 0 0 12.5 0
0 0 0 0 0 7.7
Shear Modulus GV
97 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
95 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoCoC2 (mp-9241) 0.0385 0.000 3
DyCoC2 (mp-3847) 0.0287 0.000 3
TbCoC2 (mp-5106) 0.0134 0.000 3
GdCoC2 (mp-1018146) 0.0498 0.000 3
ErCoC2 (mp-13501) 0.0539 0.000 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: C Co Y_sv
Final Energy/Atom
-8.3413 eV
Corrected Energy
-33.3653 eV
-33.3653 eV = -33.3653 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 57007
  • 617465
  • 617468
Submitted by
User remarks:
  • Yttrium cobalt carbide (1/1/2)
  • High pressure experimental phase

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)