material

Mg2Si
ID:

mp-570657
DOI:

10.17188/1275841

Warnings: [?]
  1. Volume change > 20.0%
Tags: 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
0.410 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 ↑ ↓

  • 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:
Visualize with ELATE
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
0.85
Poisson's Ratio
0.41

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TaV2 (mp-567276) 0.0000 0.000 2
ScB2 (mp-568384) 0.0000 0.908 2
GdCo2 (mp-542633) 0.0000 0.000 2
BaRh2 (mp-568430) 0.0000 0.000 2
ErMn2 (mp-571090) 0.0000 0.098 2
ScNi4Sn (mp-11808) 0.0013 0.000 3
ZrInNi4 (mp-637771) 0.0009 0.005 3
ScInCu4 (mp-13240) 0.0046 0.000 3
YbNi4Au (mp-1024977) 0.0002 0.040 3
TmInCu4 (mp-1024957) 0.0015 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
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

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 108584
  • 182692
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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)