material

Si2Mo

ID:

mp-2592

DOI:

10.17188/1201077


Tags: Molybdenum silicide - alpha Molybdenum silicide (1/2)

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
-0.490 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
6.18 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/mmm [139]
Hall
-I 4 2
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]
GaN (mp-804) <1 0 0> <1 0 0> 0.014 50.7
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.015 279.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.018 83.0
Fe3O4 (mp-19306) <1 1 1> <1 1 0> 0.027 251.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.043 207.6
GaN (mp-804) <1 0 1> <1 0 0> 0.046 76.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.048 253.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.050 51.9
C (mp-48) <1 1 1> <1 0 0> 0.053 101.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.054 145.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.069 251.1
Cu (mp-30) <1 0 0> <0 0 1> 0.071 51.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.071 251.1
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.076 219.3
BN (mp-984) <0 0 1> <1 1 0> 0.110 71.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.117 134.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.126 279.1
BN (mp-984) <1 1 1> <0 0 1> 0.127 134.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.128 279.1
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.143 328.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.152 126.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.157 259.5
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.157 301.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.160 126.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.177 93.4
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.179 71.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.190 253.7
KCl (mp-23193) <1 1 1> <1 1 0> 0.193 71.8
Ni (mp-23) <1 1 0> <0 0 1> 0.207 228.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.211 126.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.215 238.7
InP (mp-20351) <1 1 1> <1 0 1> 0.219 246.7
Mg (mp-153) <1 0 1> <1 0 0> 0.224 76.1
Mg (mp-153) <1 0 0> <1 0 0> 0.227 50.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.231 177.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.238 41.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.246 218.0
C (mp-66) <1 0 0> <0 0 1> 0.247 51.9
C (mp-48) <1 1 0> <1 0 0> 0.250 101.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.250 177.6
CdS (mp-672) <0 0 1> <1 0 1> 0.254 246.7
GaN (mp-804) <0 0 1> <0 0 1> 0.256 72.7
Ge (mp-32) <1 0 0> <0 0 1> 0.258 134.9
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.267 143.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.276 137.1
C (mp-48) <0 0 1> <1 0 1> 0.277 109.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.281 134.9
Te2W (mp-22693) <0 1 1> <0 0 1> 0.302 290.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.307 321.7
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.308 149.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
389 120 88 0 0 0
120 389 88 0 0 0
88 88 492 0 0 0
0 0 0 191 0 0
0 0 0 0 191 0
0 0 0 0 0 186
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.8 -0.4 0 0 0
-0.8 2.9 -0.4 0 0 0
-0.4 -0.4 2.2 0 0 0
0 0 0 5.2 0 0
0 0 0 0 5.2 0
0 0 0 0 0 5.4
Shear Modulus GV
179 GPa
Bulk Modulus KV
207 GPa
Shear Modulus GR
175 GPa
Bulk Modulus KR
206 GPa
Shear Modulus GVRH
177 GPa
Bulk Modulus KVRH
207 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Si Mo_pv
Final Energy/Atom
-7.7279 eV
Corrected Energy
-23.1837 eV
-23.1837 eV = -23.1837 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 182115
  • 105092
  • 644422
  • 168744
  • 644425
  • 71500
  • 644400
  • 26868
  • 96023
  • 644420
  • 644411
  • 85756
  • 73598

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)