material

Y2C

ID:

mp-1334

DOI:

10.17188/1189527


Tags: Yttrium carbide (2/1)

Material Details

Final Magnetic Moment
0.309 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
-0.292 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
4.54 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
AlN (mp-661) <0 0 1> <0 0 1> 0.002 34.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.002 332.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.012 45.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.016 266.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.042 45.3
Te2W (mp-22693) <1 1 1> <0 0 1> 0.053 113.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.058 79.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.065 237.8
Si (mp-149) <1 0 0> <0 0 1> 0.069 237.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.077 266.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.078 169.8
GaTe (mp-542812) <0 0 1> <0 0 1> 0.081 226.5
AlN (mp-661) <1 0 0> <0 0 1> 0.087 124.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.095 215.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.103 215.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.111 351.0
Cu (mp-30) <1 0 0> <0 0 1> 0.123 90.6
Ni (mp-23) <1 1 1> <0 0 1> 0.131 147.2
SiC (mp-7631) <1 0 1> <0 0 1> 0.134 192.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.136 181.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.140 124.5
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.140 124.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.145 192.5
C (mp-66) <1 0 0> <0 0 1> 0.149 90.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.152 305.7
CdSe (mp-2691) <1 0 0> <1 1 0> 0.156 115.3
CdS (mp-672) <0 0 1> <0 0 1> 0.159 45.3
GaSb (mp-1156) <1 0 0> <1 1 0> 0.161 115.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.162 260.4
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.163 199.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.163 135.9
C (mp-66) <1 1 0> <0 0 1> 0.164 90.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.170 283.1
Si (mp-149) <1 1 0> <0 0 1> 0.170 169.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.172 169.8
PbSe (mp-2201) <1 0 0> <1 1 0> 0.174 115.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.174 271.7
CdSe (mp-2691) <1 1 0> <0 0 1> 0.178 271.7
InAs (mp-20305) <1 1 0> <0 0 1> 0.181 271.7
GaSb (mp-1156) <1 1 0> <0 0 1> 0.195 271.7
C (mp-48) <0 0 1> <0 0 1> 0.203 101.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.207 215.1
C (mp-48) <1 0 0> <0 0 1> 0.212 328.4
InP (mp-20351) <1 1 1> <0 0 1> 0.220 181.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.223 271.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.236 169.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.236 147.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.244 339.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.255 147.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.257 266.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
150 43 19 -4 0 0
43 150 19 4 0 0
19 19 104 -0 0 0
-4 4 -0 15 0 0
0 0 0 0 15 -4
0 0 0 0 -4 53
Compliance Tensor Sij (10-12Pa-1)
7.4 -2.1 -1 2.4 0 0
-2.1 7.4 -1 -2.4 0 0
-1 -1 10 0 0 0
2.4 -2.4 0 66.9 0 0
0 0 0 0 66.9 4.9
0 0 0 0 4.9 19.1
Shear Modulus GV
38 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
2.39
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: C Y_sv
Final Energy/Atom
-7.6793 eV
Corrected Energy
-23.0378 eV
-23.0378 eV = -23.0378 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 96329
  • 22283
  • 96188

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)