material

Al2Mo3C

ID:

mp-18093

DOI:

10.17188/1192885


Tags: Molybdenum aluminum carbide (3/2/1)

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
-0.166 eV

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

Energy Above Hull / Atom
0.051 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
7.18 g/cm3

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

Decomposes To
AlMo3 + Al8Mo3 + C
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
P4132 [213]
Hall
P 4bd 2ab 3
Point Group
432
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]
InP (mp-20351) <1 1 0> <1 1 0> 0.013 201.4
InP (mp-20351) <1 1 1> <1 1 1> 0.013 246.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.039 189.9
CdS (mp-672) <0 0 1> <1 1 1> 0.040 246.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.042 332.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.044 332.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.054 189.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.059 237.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.061 237.4
Si (mp-149) <1 0 0> <1 0 0> 0.066 237.4
Cu (mp-30) <1 0 0> <1 0 0> 0.070 237.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.070 189.9
CdS (mp-672) <1 1 0> <1 1 0> 0.105 201.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.106 94.9
Cu (mp-30) <1 1 0> <1 1 0> 0.113 201.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.122 268.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.152 189.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.164 201.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.167 246.7
C (mp-66) <1 1 0> <1 1 0> 0.187 201.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.193 246.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.254 268.5
CdS (mp-672) <1 0 0> <1 0 0> 0.263 142.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.278 189.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.298 134.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.341 142.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.345 201.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.352 189.9
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.353 284.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.353 164.4
GaAs (mp-2534) <1 1 1> <1 0 0> 0.381 284.8
BN (mp-984) <0 0 1> <1 0 0> 0.401 332.3
Mg (mp-153) <1 1 1> <1 0 0> 0.406 237.4
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.451 268.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.456 189.9
Ge (mp-32) <1 1 1> <1 0 0> 0.460 284.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.466 142.4
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.468 164.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.497 237.4
GaN (mp-804) <1 1 0> <1 1 0> 0.520 268.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.544 284.8
Au (mp-81) <1 1 0> <1 1 0> 0.560 201.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.561 201.4
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.571 164.4
Ni (mp-23) <1 0 0> <1 1 1> 0.573 246.7
GaP (mp-2490) <1 1 1> <1 1 0> 0.596 268.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.612 134.3
BN (mp-984) <1 0 0> <1 0 0> 0.628 237.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.640 268.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.676 237.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
300 191 191 0 0 0
191 300 191 0 0 0
191 191 300 0 0 0
0 0 0 109 0 0
0 0 0 0 109 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
6.6 -2.6 -2.6 0 0 0
-2.6 6.6 -2.6 0 0 0
-2.6 -2.6 6.6 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
87 GPa
Bulk Modulus KV
227 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
227 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
227 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: C Al Mo_pv
Final Energy/Atom
-8.3842 eV
Corrected Energy
-201.2213 eV
-201.2213 eV = -201.2213 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42917

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)