material

Si2Mo

ID:

mp-8938

DOI:

10.17188/1312848


Tags: Molybdenum silicide (1/2) Molybdenum silicide - 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
Unknown
Formation Energy / Atom
-0.464 eV

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

Energy Above Hull / Atom
0.026 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
6.20 g/cm3

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

Decomposes To
Si2Mo
Band Gap
0.094 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
P6222 [180]
Hall
P 62 2c (0 0 1)
Point Group
622
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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 239.9
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.003 285.5
Mg (mp-153) <0 0 1> <0 0 1> 0.017 166.1
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.024 295.3
BN (mp-984) <0 0 1> <1 0 0> 0.034 152.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.041 221.5
SiC (mp-7631) <1 0 1> <1 0 1> 0.053 142.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.072 166.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.073 166.1
SiC (mp-8062) <1 0 0> <1 0 1> 0.078 285.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.088 61.1
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.091 285.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.108 152.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.109 91.6
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.110 317.5
SiC (mp-8062) <1 1 0> <1 0 0> 0.111 244.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.113 129.2
TePb (mp-19717) <1 1 0> <1 0 0> 0.114 61.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.115 73.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.119 91.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.120 336.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.128 73.8
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.129 317.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.135 73.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.139 350.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.142 129.2
C (mp-66) <1 0 0> <1 0 0> 0.151 244.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.164 276.8
Al (mp-134) <1 1 0> <1 0 0> 0.164 91.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.171 239.9
Al (mp-134) <1 0 0> <0 0 1> 0.181 129.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.181 55.4
SiC (mp-7631) <1 1 1> <1 0 0> 0.195 244.4
AlN (mp-661) <1 1 0> <1 0 0> 0.212 244.4
CdS (mp-672) <1 1 1> <0 0 1> 0.230 258.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.241 221.5
BN (mp-984) <1 1 0> <1 0 0> 0.247 305.5
BN (mp-984) <1 0 0> <1 0 1> 0.249 214.2
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.277 224.2
Si (mp-149) <1 0 0> <0 0 1> 0.310 332.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.319 332.2
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.320 142.8
Mg (mp-153) <1 0 0> <1 0 0> 0.323 183.3
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.326 264.6
CdS (mp-672) <1 0 0> <1 0 1> 0.349 142.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.350 122.2
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.363 122.2
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.363 211.7
TiO2 (mp-390) <1 0 1> <1 0 1> 0.378 321.2
Au (mp-81) <1 1 0> <1 0 0> 0.379 274.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
404 75 125 0 0 0
75 404 125 0 0 0
125 125 412 0 0 0
0 0 0 142 0 0
0 0 0 0 142 0
0 0 0 0 0 165
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.3 -0.8 0 0 0
-0.3 2.8 -0.8 0 0 0
-0.8 -0.8 2.9 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 6.1
Shear Modulus GV
149 GPa
Bulk Modulus KV
208 GPa
Shear Modulus GR
148 GPa
Bulk Modulus KR
207 GPa
Shear Modulus GVRH
149 GPa
Bulk Modulus KVRH
207 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Si Mo_pv
Final Energy/Atom
-7.7015 eV
Corrected Energy
-69.3132 eV
-69.3132 eV = -69.3132 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 644419
  • 644399
  • 182116
  • 71503

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)