material

Si3Mo5

ID:

mp-1332

DOI:

10.17188/1189518


Tags: Molydenum silicide (5/3) Molybdenum silicide (5/3)

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
-0.390 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
8.08 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
LaF3 (mp-905) <1 0 1> <1 0 1> 0.001 210.8
C (mp-48) <1 0 1> <1 0 0> 0.005 239.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.008 187.9
CdS (mp-672) <1 0 0> <1 1 1> 0.039 115.8
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.045 231.5
Ni (mp-23) <1 1 0> <1 0 0> 0.058 191.3
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.060 281.8
C (mp-48) <0 0 1> <1 0 0> 0.119 334.8
BN (mp-984) <0 0 1> <1 0 0> 0.121 191.3
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.122 105.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.151 281.8
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.158 210.8
TiO2 (mp-390) <1 1 0> <1 0 1> 0.158 105.4
GaN (mp-804) <1 0 0> <1 0 0> 0.165 287.0
Mg (mp-153) <1 0 0> <1 1 1> 0.173 115.8
AlN (mp-661) <0 0 1> <1 0 0> 0.184 239.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.204 239.2
Si (mp-149) <1 0 0> <1 0 0> 0.205 239.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.217 95.7
Ag (mp-124) <1 1 0> <1 1 0> 0.224 270.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.242 202.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.300 281.8
InP (mp-20351) <1 1 0> <1 1 0> 0.333 202.9
Mg (mp-153) <1 1 1> <1 0 0> 0.344 239.2
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.349 231.5
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.355 115.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.356 202.9
AlN (mp-661) <1 0 1> <1 0 0> 0.367 334.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.391 187.9
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.408 270.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.444 187.9
Mg (mp-153) <0 0 1> <1 0 1> 0.461 105.4
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.479 105.4
CdS (mp-672) <1 1 0> <1 1 0> 0.480 202.9
WS2 (mp-224) <0 0 1> <1 0 1> 0.480 105.4
Cu (mp-30) <1 0 0> <1 0 0> 0.483 239.2
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.485 210.8
Ni (mp-23) <1 1 1> <1 0 0> 0.485 334.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.487 239.2
AlN (mp-661) <1 0 0> <1 1 0> 0.489 202.9
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.495 239.2
AlN (mp-661) <1 1 0> <1 1 0> 0.505 135.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.519 202.9
BN (mp-984) <1 0 1> <1 0 0> 0.533 239.2
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.550 105.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.560 135.3
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.574 210.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.596 334.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.640 239.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.683 135.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
397 145 145 0 0 0
145 429 171 0 0 0
145 171 429 0 0 0
0 0 0 133 0 0
0 0 0 0 103 0
0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.7 -0.7 0 0 0
-0.7 2.9 -0.9 0 0 0
-0.7 -0.9 2.9 0 0 0
0 0 0 7.5 0 0
0 0 0 0 9.7 0
0 0 0 0 0 9.7
Shear Modulus GV
121 GPa
Bulk Modulus KV
242 GPa
Shear Modulus GR
119 GPa
Bulk Modulus KR
241 GPa
Shear Modulus GVRH
120 GPa
Bulk Modulus KVRH
241 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Si Mo_pv
Final Energy/Atom
-9.2133 eV
Corrected Energy
-147.4125 eV
-147.4125 eV = -147.4125 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76377
  • 35756
  • 644397

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)