material

Mg(AlC)2

ID:

mp-9514

DOI:

10.17188/1313297


Tags: Dialuminium magnesium dicarbide - T2

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
-0.064 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
C + Al4C3 + Mg
Band Gap
1.748 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
P3m1 [164]
Hall
-P 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%)

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 1 1> <0 0 1> 0.011 29.9
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.028 158.0
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.028 273.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.029 348.5
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.029 136.8
CdSe (mp-2691) <1 0 0> <1 1 0> 0.030 307.8
CsI (mp-614603) <1 0 0> <1 1 0> 0.030 307.8
GaSb (mp-1156) <1 0 0> <1 1 0> 0.037 307.8
GaP (mp-2490) <1 1 1> <1 0 0> 0.037 158.0
GaP (mp-2490) <1 0 0> <1 1 0> 0.037 273.6
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.042 136.8
Mg (mp-153) <1 1 1> <1 1 0> 0.046 273.6
PbSe (mp-2201) <1 0 0> <1 1 0> 0.052 307.8
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.056 307.8
Cu (mp-30) <1 0 0> <1 1 0> 0.057 171.0
TePb (mp-19717) <1 1 0> <1 0 1> 0.058 243.3
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.058 307.8
TePb (mp-19717) <1 0 0> <1 1 0> 0.058 171.0
Au (mp-81) <1 1 1> <0 0 1> 0.060 29.9
SiC (mp-11714) <1 1 1> <1 0 1> 0.061 110.6
SiC (mp-8062) <1 0 0> <1 1 0> 0.067 171.0
InAs (mp-20305) <1 0 0> <1 1 0> 0.067 307.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.068 154.8
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.073 171.0
C (mp-48) <1 0 1> <1 0 1> 0.073 221.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.076 189.2
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.077 307.8
AlN (mp-661) <1 1 1> <0 0 1> 0.082 169.3
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.088 66.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.094 69.7
Ag (mp-124) <1 0 0> <1 1 0> 0.098 34.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.113 308.6
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.120 296.2
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.128 265.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.134 276.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.137 308.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.145 158.0
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.150 158.0
C (mp-48) <1 0 0> <1 0 1> 0.158 154.8
TiO2 (mp-390) <1 1 0> <1 0 1> 0.161 265.4
GaN (mp-804) <1 0 1> <1 0 1> 0.162 154.8
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.166 287.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.168 248.9
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.180 79.0
Au (mp-81) <1 0 0> <1 1 0> 0.181 34.2
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.181 136.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.190 69.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.192 69.7
Mg (mp-153) <1 1 0> <1 1 1> 0.196 320.6
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.198 177.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
329 84 47 -53 0 -0
84 329 47 53 -0 -0
47 47 223 0 0 -0
-53 53 0 83 -0 -0
0 -0 0 -0 83 -53
-0 -0 -0 -0 -53 123
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.5 -0.5 3.6 0 0
-1.5 4.1 -0.5 -3.6 0 0
-0.5 -0.5 4.7 0 0 0
3.6 -3.6 0 16.5 0 0
0 0 0 0 16.5 7.1
0 0 0 0 7.1 11.2
Shear Modulus GV
105 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
1.84
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: C Mg_pv Al
Final Energy/Atom
-5.5717 eV
Corrected Energy
-27.8585 eV
-27.8585 eV = -27.8585 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 85739

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)