material

MgAlSi

ID:

mp-4499

DOI:

10.17188/1208212


Tags: Magnesium aluminium silicide (1/1/1)

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
-0.043 eV

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

Energy Above Hull / Atom
0.037 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
2.45 g/cm3

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

Decomposes To
Mg2Si + Al + Si
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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
GaP (mp-2490) <1 1 1> <1 1 0> 0.008 315.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.010 132.5
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.012 60.3
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.012 315.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.013 132.5
C (mp-48) <0 0 1> <0 1 0> 0.015 290.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.017 132.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.032 291.5
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.033 258.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.034 189.1
AlN (mp-661) <0 0 1> <1 1 0> 0.041 126.1
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.043 292.3
GaSe (mp-1943) <1 1 1> <0 0 1> 0.048 238.5
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.050 252.1
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.050 83.5
Ge (mp-32) <1 1 0> <1 1 0> 0.051 189.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.052 126.1
Si (mp-149) <1 1 0> <1 1 0> 0.054 126.1
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.055 258.1
MgO (mp-1265) <1 1 1> <0 1 1> 0.061 125.3
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.064 125.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.066 185.5
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.068 64.5
CdS (mp-672) <1 0 0> <0 1 0> 0.069 258.1
MgO (mp-1265) <1 0 0> <1 1 1> 0.070 273.5
InSb (mp-20012) <1 1 0> <0 0 1> 0.073 185.5
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.075 252.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.078 162.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.084 189.1
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.086 290.4
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.087 354.9
NaCl (mp-22862) <1 1 1> <0 1 1> 0.087 167.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.091 291.5
Si (mp-149) <1 1 1> <1 1 0> 0.095 315.2
CdS (mp-672) <1 1 1> <0 1 0> 0.097 258.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.102 79.5
PbS (mp-21276) <1 0 0> <0 1 0> 0.102 290.4
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.103 32.3
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.106 32.3
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.106 212.0
ZnO (mp-2133) <1 0 0> <0 1 0> 0.109 193.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.113 189.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.119 126.1
SiC (mp-11714) <1 0 0> <0 0 1> 0.119 159.0
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.122 290.4
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.122 241.1
GaN (mp-804) <1 0 1> <0 0 1> 0.123 212.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.124 212.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.126 252.1
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.127 273.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
103 48 45 0 0 0
48 114 51 0 0 0
45 51 111 0 0 0
0 0 0 23 0 0
0 0 0 0 38 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
13.1 -4 -3.4 0 0 0
-4 12.3 -4 0 0 0
-3.4 -4 12.2 0 0 0
0 0 0 44.2 0 0
0 0 0 0 26 0
0 0 0 0 0 24.4
Shear Modulus GV
33 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Al Si
Final Energy/Atom
-3.6322 eV
Corrected Energy
-43.5866 eV
-43.5866 eV = -43.5866 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 153548
  • 153549

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)