material

YC2

ID:

mp-313

DOI:

10.17188/1205571


Tags: Yttrium carbide (1/2) - encapsulated in C nanocages Yttrium carbide (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
Unknown
Formation Energy / Atom
-0.186 eV

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

Energy Above Hull / Atom
0.068 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
4.45 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
C + Y4C7
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/mmm [139]
Hall
-I 4 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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.004 258.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.005 176.5
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.007 217.2
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.008 140.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.008 108.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.009 122.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.009 122.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.010 176.5
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.015 228.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.015 297.5
LaF3 (mp-905) <1 0 0> <1 0 1> 0.024 53.2
GaP (mp-2490) <1 1 0> <1 0 0> 0.026 343.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.027 135.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.030 27.2
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.030 230.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.031 122.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.046 343.3
GaN (mp-804) <1 1 1> <0 0 1> 0.057 122.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.057 161.8
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.057 230.8
Mg (mp-153) <1 1 1> <0 0 1> 0.059 122.2
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.060 230.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.066 122.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.068 114.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.069 114.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.073 114.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.073 183.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.078 137.3
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.083 285.1
WS2 (mp-224) <1 0 1> <1 0 1> 0.091 319.3
GaTe (mp-542812) <0 0 1> <1 0 0> 0.093 228.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.104 312.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.107 114.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.107 217.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.113 108.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.119 244.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.121 122.2
AlN (mp-661) <1 1 1> <1 1 1> 0.125 140.4
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.130 203.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.132 114.4
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.135 319.3
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.140 258.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.148 27.2
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.153 67.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.160 129.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.169 122.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.171 67.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.172 114.4
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.172 140.4
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.175 194.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 78 24 0 0 0
78 176 24 0 0 0
24 24 456 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
7.1 -3.1 -0.2 0 0 0
-3.1 7.1 -0.2 0 0 0
-0.2 -0.2 2.2 0 0 0
0 0 0 131.4 0 0
0 0 0 0 131.4 0
0 0 0 0 0 12.8
Shear Modulus GV
64 GPa
Bulk Modulus KV
118 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
14.46
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
59
U Values
--
Pseudopotentials
VASP PAW: C Y_sv
Final Energy/Atom
-8.4926 eV
Corrected Energy
-25.4778 eV
-25.4778 eV = -25.4778 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 619108
  • 33607
  • 619112
  • 74666
  • 619115
  • 619117
  • 619126
  • 95963

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)