material

Mg9Si5

ID:

mp-542854

DOI:

10.17188/1266761


Tags: Magnesium silicon (6/3.3)

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
-0.122 eV

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

Energy Above Hull / Atom
0.032 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
2.17 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

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%)

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> <0 0 1> 0.003 312.4
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.010 152.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.027 133.9
AlN (mp-661) <1 0 0> <0 0 1> 0.031 312.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.037 133.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.042 133.9
InAs (mp-20305) <1 0 0> <1 1 0> 0.043 152.9
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.043 152.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.047 264.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.049 312.4
C (mp-48) <0 0 1> <1 0 0> 0.050 264.7
SiC (mp-8062) <1 0 0> <1 1 0> 0.050 152.9
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.052 152.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.059 176.5
Mg (mp-153) <0 0 1> <0 0 1> 0.065 312.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.070 223.1
GaP (mp-2490) <1 0 0> <1 1 0> 0.071 152.9
LaF3 (mp-905) <1 0 0> <1 0 0> 0.077 264.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.078 176.5
AlN (mp-661) <0 0 1> <0 0 1> 0.082 133.9
GaN (mp-804) <1 0 1> <1 0 0> 0.088 264.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.090 312.4
CdSe (mp-2691) <1 0 0> <1 1 0> 0.091 152.9
GaSb (mp-1156) <1 0 0> <1 1 0> 0.112 152.9
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.121 223.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.124 312.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.125 312.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.129 176.5
Cu (mp-30) <1 1 0> <0 0 1> 0.130 223.1
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.135 152.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.139 312.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.141 44.6
PbSe (mp-2201) <1 0 0> <1 1 0> 0.144 152.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.176 44.6
C (mp-66) <1 0 0> <0 0 1> 0.193 312.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.220 223.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.221 176.5
Te2W (mp-22693) <1 1 1> <0 0 1> 0.234 223.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.245 312.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.251 44.6
PbSe (mp-2201) <1 1 0> <0 0 1> 0.255 223.1
Ge (mp-32) <1 1 1> <1 0 0> 0.261 176.5
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.264 267.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.271 264.7
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.272 264.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.286 312.4
GaN (mp-804) <1 1 1> <0 0 1> 0.292 312.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.298 223.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.315 264.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.315 312.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 33 20 0 0 0
33 126 20 0 0 0
20 20 130 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
8.6 -2.1 -1 0 0 0
-2.1 8.6 -1 0 0 0
-1 -1 8 0 0 0
0 0 0 38.8 0 0
0 0 0 0 38.8 0
0 0 0 0 0 21.5
Shear Modulus GV
40 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Si Mg_pv
Final Energy/Atom
-3.0845 eV
Corrected Energy
-86.3664 eV
-86.3664 eV = -86.3664 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157681
  • 157682

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)