material

Al4C3

ID:

mp-1591

DOI:

10.17188/1191455


Tags: Aluminium carbide Aluminium carbide (4/3)

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
-0.091 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
2.93 g/cm3

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

Decomposes To
Stable
Band Gap
1.315 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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.006 68.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.007 272.8
Si (mp-149) <1 1 1> <0 0 1> 0.007 155.9
Cu (mp-30) <1 1 1> <0 0 1> 0.010 68.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.010 155.9
GaN (mp-804) <0 0 1> <0 0 1> 0.011 116.9
InP (mp-20351) <1 1 1> <0 0 1> 0.012 185.1
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.014 126.6
C (mp-48) <0 0 1> <0 0 1> 0.020 68.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.024 68.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.025 68.2
CdS (mp-672) <0 0 1> <0 0 1> 0.034 185.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.035 116.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.039 243.6
C (mp-66) <1 0 0> <0 0 1> 0.041 204.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.046 185.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.052 302.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.063 126.6
Ge (mp-32) <1 0 0> <0 0 1> 0.065 233.8
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.067 263.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.069 87.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.070 302.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.078 263.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.091 155.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.094 116.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.094 302.0
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.101 155.9
C (mp-48) <1 1 0> <0 0 1> 0.102 233.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.108 185.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.111 29.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.117 341.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.119 97.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.122 77.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.125 126.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.126 155.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.131 185.1
CdS (mp-672) <1 1 0> <1 0 0> 0.139 252.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.149 185.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.153 311.8
GaAs (mp-2534) <1 1 0> <0 0 1> 0.158 233.8
CdSe (mp-2691) <1 1 0> <0 0 1> 0.159 272.8
InSb (mp-20012) <1 1 0> <0 0 1> 0.160 311.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.162 155.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.162 233.8
CdTe (mp-406) <1 1 0> <0 0 1> 0.164 311.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.165 272.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.174 145.9
Ge (mp-32) <1 1 0> <0 0 1> 0.176 233.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.178 311.8
PbSe (mp-2201) <1 1 0> <0 0 1> 0.182 272.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
322 114 53 -13 -0 0
114 322 53 13 0 0
53 53 358 0 -0 0
-13 13 0 105 0 0
-0 0 -0 0 105 -13
0 0 0 0 -13 104
Compliance Tensor Sij (10-12Pa-1)
3.6 -1.2 -0.4 0.6 0 0
-1.2 3.6 -0.4 -0.6 0 0
-0.4 -0.4 2.9 0 0 0
0.6 -0.6 0 9.7 0 0
0 0 0 0 9.7 1.2
0 0 0 0 1.2 9.7
Shear Modulus GV
115 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
113 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.81 0.03 0.23
0.03 7.78 0.14
0.23 0.14 8.91
Dielectric Tensor εij (total)
17.24 0.04 0.38
0.04 17.19 0.22
0.38 0.22 19.06
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.17
Polycrystalline dielectric constant εpoly
(total)
17.83
Refractive Index n
2.86
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C Al
Final Energy/Atom
-6.1869 eV
Corrected Energy
-43.3083 eV
-43.3083 eV = -43.3083 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 14397
  • 66751
  • 654940
  • 606173
  • 606174
  • 52287

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)