material

AlCo3C

ID:

mp-10037

DOI:

10.17188/1185069


Tags: Aluminum cobalt carbide (1/3/1)

Material Details

Final Magnetic Moment
0.010 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
-0.222 eV

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

Energy Above Hull / Atom
0.020 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
6.94 g/cm3

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

Decomposes To
C + AlCo + Co
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]
Ag (mp-124) <1 0 0> <1 0 0> 0.001 69.3
Ni (mp-23) <1 1 0> <1 1 0> 0.001 156.8
Ni (mp-23) <1 0 0> <1 0 0> 0.001 110.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.002 176.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.002 168.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.006 346.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.008 124.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.009 176.4
Au (mp-81) <1 0 0> <1 0 0> 0.017 69.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.020 346.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.033 124.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.038 249.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.038 110.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.039 346.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.039 27.7
GaN (mp-804) <1 1 0> <1 1 0> 0.046 58.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.047 346.5
Mg (mp-153) <1 0 0> <1 0 0> 0.057 83.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.061 39.2
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.063 221.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.073 352.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.082 176.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.087 124.7
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.090 333.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.095 48.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.104 55.4
GaN (mp-804) <1 0 1> <1 0 0> 0.109 207.9
Mg (mp-153) <1 0 1> <1 0 0> 0.111 207.9
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.112 333.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.116 156.8
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.136 156.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.140 221.8
BN (mp-984) <0 0 1> <1 1 1> 0.150 72.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.162 27.7
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.170 235.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.173 176.4
SiC (mp-7631) <1 0 1> <1 1 0> 0.190 333.2
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.202 137.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.202 207.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.215 215.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.216 24.0
PbS (mp-21276) <1 1 1> <1 1 0> 0.225 313.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.226 124.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.227 207.9
KCl (mp-23193) <1 1 1> <1 1 1> 0.229 72.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.234 58.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.239 274.4
C (mp-48) <0 0 1> <1 1 0> 0.247 78.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.248 352.8
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.263 333.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
454 124 124 0 0 0
124 454 124 0 0 0
124 124 454 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.5 -0.5 0 0 0
-0.5 2.5 -0.5 0 0 0
-0.5 -0.5 2.5 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 10.9
Shear Modulus GV
121 GPa
Bulk Modulus KV
234 GPa
Shear Modulus GR
112 GPa
Bulk Modulus KR
234 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
234 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C Al Co
Final Energy/Atom
-7.0823 eV
Corrected Energy
-35.4117 eV
-35.4117 eV = -35.4117 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43847

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)