material

Y3AlC

ID:

mp-4448

DOI:

10.17188/1208159


Tags: Yttrium aluminium carbide (3/1/1) Aluminum yttrium carbide (1/3/1)

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
-0.421 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
4.33 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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]
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 215.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 95.9
Cu (mp-30) <1 1 0> <1 1 0> 0.000 203.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 124.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 124.5
Si (mp-149) <1 0 0> <1 0 0> 0.002 119.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.003 119.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.004 191.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.005 101.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.009 191.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.011 166.0
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.014 124.5
Mg (mp-153) <0 0 1> <1 1 1> 0.015 166.0
CdS (mp-672) <1 0 1> <1 0 0> 0.016 359.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.019 215.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.034 191.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.044 191.7
MgO (mp-1265) <1 1 1> <1 1 1> 0.047 124.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.048 101.7
BN (mp-984) <0 0 1> <1 0 0> 0.052 191.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.057 191.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.058 166.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.059 166.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.065 215.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.066 166.0
C (mp-66) <1 1 1> <1 1 1> 0.069 290.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.074 271.1
C (mp-48) <0 0 1> <1 0 0> 0.079 167.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.086 290.5
Mg (mp-153) <1 1 1> <1 0 0> 0.086 119.8
PbS (mp-21276) <1 0 0> <1 1 1> 0.091 290.5
C (mp-48) <1 0 1> <1 1 0> 0.092 237.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.095 191.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.100 166.0
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.107 305.0
GaN (mp-804) <1 0 0> <1 0 0> 0.108 287.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.111 119.8
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.121 124.5
InP (mp-20351) <1 1 0> <1 1 0> 0.122 101.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.122 101.7
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.138 271.1
NaCl (mp-22862) <1 1 1> <1 1 1> 0.141 166.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.142 135.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.161 215.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.184 271.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.187 119.8
AlN (mp-661) <1 0 1> <1 0 0> 0.189 263.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.189 191.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.205 215.7
Al (mp-134) <1 0 0> <1 0 0> 0.210 215.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
171 34 34 0 0 0
34 171 34 0 0 0
34 34 171 0 0 0
0 0 0 60 0 0
0 0 0 0 60 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
6.2 -1 -1 0 0 0
-1 6.2 -1 0 0 0
-1 -1 6.2 0 0 0
0 0 0 16.7 0 0
0 0 0 0 16.7 0
0 0 0 0 0 16.7
Shear Modulus GV
64 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C Al Y_sv
Final Energy/Atom
-6.8966 eV
Corrected Energy
-34.4830 eV
-34.4830 eV = -34.4830 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 606288
  • 43869

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)