material

YCoC

ID:

mp-21422

DOI:

10.17188/1196879


Tags: Yttrium cobalt carbide (1/1/1)

Material Details

Final Magnetic Moment
0.600 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
-0.305 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
5.81 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
P42/mmc [131]
Hall
-P 4c 2
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]
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.003 223.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.006 114.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.007 65.8
LaF3 (mp-905) <1 0 1> <0 0 1> 0.010 210.5
BN (mp-984) <1 1 1> <1 0 1> 0.013 170.6
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.015 71.3
Cu (mp-30) <1 1 1> <1 1 1> 0.027 114.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.028 65.8
Cu (mp-30) <1 0 0> <0 0 1> 0.032 13.2
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.035 255.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.040 176.4
AlN (mp-661) <1 0 1> <0 0 1> 0.046 197.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.047 52.6
Au (mp-81) <1 1 1> <1 1 1> 0.050 152.0
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.053 85.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.054 210.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.057 105.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.059 265.9
Al (mp-134) <1 0 0> <0 0 1> 0.060 65.8
WS2 (mp-224) <1 0 0> <1 0 1> 0.063 227.4
Te2W (mp-22693) <0 1 0> <1 1 0> 0.068 106.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.068 171.0
Ni (mp-23) <1 1 1> <1 1 1> 0.071 189.9
ZnO (mp-2133) <0 0 1> <1 1 0> 0.076 178.2
SiC (mp-11714) <1 0 1> <1 1 0> 0.078 320.8
GaTe (mp-542812) <1 0 0> <1 0 0> 0.080 226.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.085 171.0
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.085 328.9
Ge (mp-32) <1 0 0> <0 0 1> 0.092 65.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.094 118.4
SiC (mp-11714) <1 0 0> <0 0 1> 0.099 157.9
Si (mp-149) <1 0 0> <0 0 1> 0.104 118.4
TiO2 (mp-390) <1 0 1> <1 1 0> 0.110 320.8
GaP (mp-2490) <1 1 1> <1 1 1> 0.114 265.9
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.128 227.9
Ag (mp-124) <1 1 1> <1 1 1> 0.130 152.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.134 65.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.140 226.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.141 197.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.143 189.9
Si (mp-149) <1 1 0> <1 0 1> 0.155 85.3
AlN (mp-661) <1 1 1> <1 0 0> 0.155 226.8
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.156 152.0
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.158 85.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.158 197.3
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.161 285.1
InP (mp-20351) <1 1 0> <1 1 1> 0.163 152.0
PbS (mp-21276) <1 1 0> <1 1 1> 0.167 152.0
GaAs (mp-2534) <1 1 1> <1 1 0> 0.169 285.1
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.176 312.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
341 58 80 0 0 0
58 341 80 0 0 0
80 80 195 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.3 -1.2 0 0 0
-0.3 3.3 -1.2 0 0 0
-1.2 -1.2 6.1 0 0 0
0 0 0 22.4 0 0
0 0 0 0 22.4 0
0 0 0 0 0 32
Shear Modulus GV
68 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
1.67
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: C Co Y_sv
Final Energy/Atom
-7.9062 eV
Corrected Energy
-47.4371 eV
-47.4371 eV = -47.4371 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 61684
  • 96327

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)