material

Y2C3

ID:

mp-1695

DOI:

10.17188/1192250


Tags: Yttrium carbide (2/3)

Material Details

Final Magnetic Moment
-0.011 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
-0.255 eV

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

Energy Above Hull / Atom
0.043 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
5.03 g/cm3

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

Decomposes To
Y4C5 + 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
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
Crystal System
cubic

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]
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 273.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 136.6
C (mp-66) <1 1 0> <1 1 0> 0.003 289.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.004 273.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.008 273.2
Mg (mp-153) <1 1 1> <1 0 0> 0.019 273.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.041 289.8
Ni (mp-23) <1 1 0> <1 1 0> 0.050 193.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.065 273.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.073 136.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.081 273.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.103 289.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.109 136.6
Ag (mp-124) <1 1 1> <1 1 1> 0.113 118.3
Ag (mp-124) <1 1 0> <1 1 0> 0.116 96.6
Ag (mp-124) <1 0 0> <1 0 0> 0.126 68.3
GaN (mp-804) <1 1 1> <1 0 0> 0.134 273.2
Si (mp-149) <1 0 0> <1 0 0> 0.145 273.2
Al (mp-134) <1 0 0> <1 0 0> 0.151 273.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.154 273.2
Mg (mp-153) <1 0 1> <1 0 0> 0.176 204.9
Au (mp-81) <1 1 1> <1 1 1> 0.216 118.3
Au (mp-81) <1 1 0> <1 1 0> 0.222 96.6
Au (mp-81) <1 0 0> <1 0 0> 0.240 68.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.299 273.2
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.302 118.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.311 96.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.337 68.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.392 273.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.392 289.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.394 273.2
GaN (mp-804) <1 0 1> <1 0 0> 0.413 204.9
Ge (mp-32) <1 1 0> <1 1 0> 0.464 96.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.479 289.8
AlN (mp-661) <1 0 1> <1 1 0> 0.484 289.8
Ge (mp-32) <1 0 0> <1 0 0> 0.502 68.3
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.558 193.2
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.565 289.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.619 96.6
CdS (mp-672) <1 0 0> <1 1 0> 0.633 289.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.670 68.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.695 193.2
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.709 289.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.726 96.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.746 193.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.786 68.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.846 136.6
InP (mp-20351) <1 1 0> <1 1 0> 0.934 96.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.943 273.2
InP (mp-20351) <1 0 0> <1 0 0> 1.012 68.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
244 57 57 -0 0 0
57 244 57 -0 0 0
57 57 244 -0 0 0
-0 -0 -0 47 0 0
0 0 0 0 47 -0
0 0 0 0 -0 47
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.9 -0.9 0 0 0
-0.9 4.5 -0.9 0 0 0
-0.9 -0.9 4.5 0 0 0
0 0 0 21.2 0 0
0 0 0 0 21.2 0
0 0 0 0 0 21.2
Shear Modulus GV
66 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: C Y_sv
Final Energy/Atom
-8.3773 eV
Corrected Energy
-167.5453 eV
-167.5453 eV = -167.5453 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 601153
  • 619114
  • 77572
  • 155382
  • 155383

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)