material

Mg2Si

ID:

mp-1367

DOI:

10.17188/1189708

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Magnesium silicide (2/1) - 0.4% Ga-doped Magnesium silicon (2/1) Dimagnesium silicide - anti-fluorite type Magnesium silicide (2/1) - 0.8% Ga-doped Magnesium silicide Dimagnesium silicide High pressure experimental phase Magnesium silicide (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
Non-magnetic
Formation Energy / Atom
-0.089 eV

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

Energy Above Hull / Atom
0.018 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
1.98 g/cm3

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

Decomposes To
Mg9Si5 + Mg
Band Gap
0.217 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
Fm3m [225]
Hall
-F 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 162.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 324.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.001 171.9
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.001 210.5
Au (mp-81) <1 1 1> <1 1 1> 0.002 210.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.002 171.9
GaP (mp-2490) <1 1 1> <1 1 1> 0.002 210.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.003 280.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 81.0
Ag (mp-124) <1 1 1> <1 1 1> 0.004 210.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.008 70.2
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.011 229.2
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.011 324.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.016 324.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.017 229.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.017 280.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.017 162.1
Al (mp-134) <1 0 0> <1 0 0> 0.020 81.0
Cu (mp-30) <1 0 0> <1 0 0> 0.035 324.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.040 171.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.041 57.3
KCl (mp-23193) <1 1 1> <1 1 1> 0.041 70.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.041 40.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.044 283.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.044 283.6
Te2W (mp-22693) <1 0 1> <1 0 0> 0.045 202.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.045 70.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.047 210.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.050 324.1
GaN (mp-804) <0 0 1> <1 1 1> 0.051 280.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.051 280.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.063 81.0
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.067 210.5
Mg (mp-153) <0 0 1> <1 0 0> 0.072 283.6
Ni (mp-23) <1 1 1> <1 1 1> 0.075 280.7
Ni (mp-23) <1 0 0> <1 0 0> 0.075 162.1
Mg (mp-153) <1 0 0> <1 0 0> 0.079 202.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.092 243.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.095 324.1
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.099 280.7
InP (mp-20351) <1 0 0> <1 0 0> 0.099 324.1
Si (mp-149) <1 1 0> <1 1 0> 0.113 171.9
Si (mp-149) <1 1 1> <1 1 1> 0.113 210.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.120 171.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.120 210.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.121 171.9
CdS (mp-672) <0 0 1> <1 1 0> 0.130 229.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.132 229.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.137 162.1
LaF3 (mp-905) <0 0 1> <1 1 0> 0.150 229.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 23 23 0 0 0
23 113 23 0 0 0
23 23 113 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
9.5 -1.6 -1.6 0 0 0
-1.6 9.5 -1.6 0 0 0
-1.6 -1.6 9.5 0 0 0
0 0 0 22.6 0 0
0 0 0 0 22.6 0
0 0 0 0 0 22.6
Shear Modulus GV
45 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.17

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiAsRh (mp-961718) 0.0000 0.444 3
PPbW (mp-631533) 0.0000 2.135 3
TiNiSn (mp-623646) 0.0000 0.672 3
MnNbAs (mp-961666) 0.0000 0.843 3
ScNiP (mp-961675) 0.0000 0.170 3
BaCl2 (mp-568662) 0.0000 0.000 2
BiO2 (mp-32548) 0.0000 0.101 2
CeH2 (mp-505569) 0.0000 0.000 2
EuF2 (mp-504731) 0.0000 0.000 2
Cu2S (mp-12087) 0.0000 0.094 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The Al1.0mass%Mg2Si matrix alloy was prepared by melting from 99.99mass% pure aluminum and 99.9mass% pure silicon and magnesium ingots, and the molten alloy was cast into an iron mold. -Al2O3 par [...]
Magnesium Silicide (Mg2Si) powders were manufactured from commercially available high purity magnesium silicide pieces (99.99%, Alfa Aesar). The raw materials were ground under Argon (Ar) atmosphere [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Mg2Si.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Si
Final Energy/Atom
-2.9673 eV
Corrected Energy
-35.6078 eV
-35.6078 eV = -35.6078 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 291430
  • 167510
  • 167737
  • 642827
  • 150956
  • 642831
  • 180945
  • 191033
  • 24803
  • 657540
  • 187349
  • 167736
  • 104864
  • 180944
  • 642824
  • 163708
  • 181248
User remarks:
  • High pressure experimental phase
  • Magnesium silicon (2/1)

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)