material

Mg2Si

ID:

mp-570657

DOI:

10.17188/1275841

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

Tags: 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
0.417 eV

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

Energy Above Hull / Atom
0.570 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
2.06 g/cm3

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

Decomposes To
Mg2Si
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
Fd3m [227]
Hall
F 4d 2 3 1d
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 ↑ ↓

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]
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 249.9
Ag (mp-124) <1 0 0> <1 0 0> 0.002 312.3
Au (mp-81) <1 0 0> <1 0 0> 0.002 312.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.003 108.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.004 62.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.004 88.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.004 108.2
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.007 108.2
Mg (mp-153) <1 0 0> <1 0 0> 0.007 249.9
GaN (mp-804) <0 0 1> <1 1 1> 0.012 108.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.014 312.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.015 249.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.015 265.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.016 62.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.019 265.0
CdS (mp-672) <0 0 1> <1 1 1> 0.022 108.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.025 312.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.029 88.3
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.035 88.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.036 62.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.037 312.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.037 312.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.038 88.3
CsI (mp-614603) <1 1 1> <1 1 1> 0.038 108.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.046 187.4
Si (mp-149) <1 1 1> <1 0 0> 0.053 312.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.054 312.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.054 62.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.056 312.3
GaN (mp-804) <1 0 0> <1 0 0> 0.060 249.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.063 312.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.063 249.9
Ni (mp-23) <1 0 0> <1 0 0> 0.065 62.5
C (mp-48) <1 1 0> <1 1 0> 0.065 265.0
WS2 (mp-224) <1 1 0> <1 0 0> 0.066 312.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.070 187.4
CdS (mp-672) <1 0 0> <1 0 0> 0.070 312.3
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.071 88.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.077 312.3
Ag (mp-124) <1 1 0> <1 1 0> 0.079 265.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.083 312.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.087 312.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.094 249.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.095 62.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.096 176.7
BN (mp-984) <1 0 0> <1 1 0> 0.097 176.7
TiO2 (mp-390) <0 0 1> <1 1 1> 0.098 216.4
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.101 312.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.105 187.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.110 187.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 40 40 0 0 0
40 51 40 0 0 0
40 40 51 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
68 -30.2 -30.2 0 0 0
-30.2 68 -30.2 0 0 0
-30.2 -30.2 68 0 0 0
0 0 0 86.5 0 0
0 0 0 0 86.5 0
0 0 0 0 0 86.5
Shear Modulus GV
9 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
0.86
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbNi4Au (mp-1024977) 0.0000 0.040 3
TmInCu4 (mp-1024957) 0.0028 0.000 3
GdNi4Au (mp-1077131) 0.0027 0.001 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
ScB2 (mp-568384) 0.0000 0.908 2
ThRu2 (mp-574438) 0.0000 0.040 2
BiAu2 (mp-570113) 0.0000 0.000 2
TmPt2 (mp-571271) 0.0000 0.047 2
CaRh2 (mp-571262) 0.0000 0.000 2
Co (mp-1072089) 0.0000 0.207 1
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
-2.4611 eV
Corrected Energy
-14.7664 eV
-14.7664 eV = -14.7664 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108584
  • 182692
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium silicide (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)