material

Mg5Si6

ID:

mp-568306

DOI:

10.17188/1274352


Tags: Magnesium silicide (5/6) Magnesium silicide (5/6) - beta"

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
0.034 eV

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

Energy Above Hull / Atom
0.143 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
2.41 g/cm3

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

Decomposes To
Mg2Si + 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
BN (mp-984) <0 0 1> <1 0 0> 0.001 169.2
CdS (mp-672) <0 0 1> <1 0 0> 0.004 366.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.007 366.7
SiC (mp-7631) <1 1 0> <0 0 1> 0.008 244.6
Ni (mp-23) <1 0 0> <1 0 0> 0.011 197.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.012 56.4
TiO2 (mp-390) <0 0 1> <1 0 1> 0.012 303.0
GaN (mp-804) <0 0 1> <1 0 0> 0.012 169.2
AlN (mp-661) <1 0 0> <1 0 0> 0.016 141.0
Fe3O4 (mp-19306) <1 1 1> <1 0 0> 0.016 253.9
AlN (mp-661) <1 1 0> <0 0 1> 0.018 244.6
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.018 225.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.019 225.7
TePb (mp-19717) <1 1 1> <1 0 0> 0.020 225.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.021 84.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.022 197.5
BN (mp-984) <1 0 0> <0 1 1> 0.023 116.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.026 197.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.026 112.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.030 282.1
SiC (mp-7631) <1 1 1> <0 0 1> 0.031 244.6
TbScO3 (mp-31119) <1 0 0> <1 0 -1> 0.034 231.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.034 197.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.034 112.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.034 338.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.040 169.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.040 169.2
GaN (mp-804) <1 0 0> <0 0 1> 0.046 305.8
GdScO3 (mp-5690) <1 0 0> <1 0 -1> 0.051 231.0
CdTe (mp-406) <1 1 1> <1 0 0> 0.053 225.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.057 183.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.058 225.7
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.058 56.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.060 225.7
C (mp-48) <1 1 0> <1 0 -1> 0.061 231.0
Al (mp-134) <1 0 0> <1 0 0> 0.064 112.8
InSb (mp-20012) <1 1 1> <1 0 0> 0.065 225.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.067 253.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.069 197.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.070 225.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.071 338.5
ZnO (mp-2133) <1 0 0> <0 1 0> 0.072 297.3
AlN (mp-661) <0 0 1> <1 0 0> 0.076 225.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.078 253.9
C (mp-48) <0 0 1> <1 0 0> 0.080 197.5
Mg (mp-153) <0 0 1> <1 0 0> 0.080 169.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.081 225.7
GaAs (mp-2534) <1 1 1> <1 0 0> 0.086 56.4
C (mp-48) <1 0 1> <1 0 1> 0.088 303.0
Ni (mp-23) <1 1 0> <1 0 0> 0.091 141.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
101 51 50 0 -8 0
51 80 55 0 3 0
50 55 76 0 10 0
0 0 0 16 0 1
-8 3 10 0 32 0
0 0 0 1 0 29
Compliance Tensor Sij (10-12Pa-1)
17.4 -5.6 -8.4 0 7.4 0
-5.6 26.4 -15.4 0 0.7 0
-8.4 -15.4 31 0 -10.1 0
0 0 0 62 0 -2.1
7.4 0.7 -10.1 0 36.6 0
0 0 0 -2.1 0 34.6
Shear Modulus GV
22 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
1.04
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Si
Final Energy/Atom
-3.6495 eV
Corrected Energy
-40.1450 eV
-40.1450 eV = -40.1450 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 85529
  • 54779

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)