material

SiMo3

ID:

mp-1275

DOI:

10.17188/1189161


Tags: Molydenum silicide (3/1) Molybdenum silicide (3/1) Molybdenum silicon (3/1)

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
Unknown
Formation Energy / Atom
-0.297 eV

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

Energy Above Hull / Atom
0.000 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
8.81 g/cm3

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

Decomposes To
Stable
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
Pm3n [223]
Hall
-P 4n 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 ↑ ↓

  • 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]
WS2 (mp-224) <0 0 1> <1 1 1> 0.001 167.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 167.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.002 193.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.003 193.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.004 125.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.004 102.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.007 121.0
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.012 125.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.012 102.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.014 193.6
Mg (mp-153) <1 1 1> <1 0 0> 0.016 121.0
Cu (mp-30) <1 1 1> <1 1 1> 0.018 293.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.021 167.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.021 136.9
C (mp-48) <1 0 1> <1 1 0> 0.028 239.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.032 217.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.032 217.8
Mg (mp-153) <0 0 1> <1 1 1> 0.037 167.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.040 125.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.048 121.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.050 193.6
AlN (mp-661) <1 0 1> <1 0 0> 0.062 266.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.068 68.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.071 102.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.093 217.8
C (mp-48) <0 0 1> <1 0 0> 0.104 169.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.107 125.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.109 125.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.110 217.8
Cu (mp-30) <1 1 0> <1 1 0> 0.116 205.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.123 96.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.129 273.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.142 273.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.144 217.8
Ni (mp-23) <1 1 1> <1 0 0> 0.145 169.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.149 217.8
BN (mp-984) <0 0 1> <1 1 1> 0.154 167.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.163 335.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.163 314.6
Al (mp-134) <1 1 0> <1 1 0> 0.167 68.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.168 193.6
Si (mp-149) <1 0 0> <1 0 0> 0.184 121.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.190 121.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.199 121.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.209 193.6
CdS (mp-672) <1 0 1> <1 0 0> 0.217 363.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.222 308.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.247 193.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.250 167.7
C (mp-48) <1 0 0> <1 0 0> 0.254 266.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
470 143 143 0 0 0
143 470 143 0 0 0
143 143 470 0 0 0
0 0 0 108 0 0
0 0 0 0 108 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.6 -0.6 0 0 0
-0.6 2.5 -0.6 0 0 0
-0.6 -0.6 2.5 0 0 0
0 0 0 9.3 0 0
0 0 0 0 9.3 0
0 0 0 0 0 9.3
Shear Modulus GV
130 GPa
Bulk Modulus KV
252 GPa
Shear Modulus GR
125 GPa
Bulk Modulus KR
252 GPa
Shear Modulus GVRH
127 GPa
Bulk Modulus KVRH
252 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Si Mo_pv
Final Energy/Atom
-9.8002 eV
Corrected Energy
-78.4013 eV
-78.4013 eV = -78.4013 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 644417
  • 35755
  • 644398
  • 30640
  • 644402
  • 644408
  • 644409
  • 644414
  • 644415

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)