material

SiMo

ID:

mp-972845

DOI:

10.17188/1313927


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
Non-magnetic
Formation Energy / Atom
-0.291 eV

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

Energy Above Hull / Atom
0.142 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
6.89 g/cm3

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

Decomposes To
Si3Mo5 + Si2Mo
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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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]
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.002 125.3
AlN (mp-661) <0 0 1> <0 0 1> 0.003 8.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.007 76.4
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.011 55.7
AlN (mp-661) <1 0 1> <1 0 1> 0.015 125.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.015 76.4
Ge (mp-32) <1 1 0> <1 1 1> 0.015 188.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.016 135.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.018 176.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.018 25.5
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.019 220.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 1> 0.020 188.1
Au (mp-81) <1 1 1> <0 0 1> 0.036 212.3
AlN (mp-661) <1 1 1> <1 1 0> 0.057 57.3
GaAs (mp-2534) <1 1 0> <1 1 1> 0.060 188.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.064 135.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.067 263.2
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.069 152.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.077 59.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.080 76.4
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.089 133.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.100 305.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.105 198.5
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.110 188.1
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.112 114.6
Ag (mp-124) <1 1 1> <0 0 1> 0.118 212.3
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.119 83.6
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.127 313.6
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.130 231.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.131 22.1
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.131 171.9
GaSe (mp-1943) <1 0 0> <1 1 1> 0.133 271.8
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.135 76.4
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.137 41.8
SiC (mp-7631) <1 1 1> <0 0 1> 0.140 246.3
Si (mp-149) <1 1 0> <1 1 1> 0.149 41.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.153 178.3
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.154 242.6
LaAlO3 (mp-2920) <1 1 1> <1 0 1> 0.160 125.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.176 44.1
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.179 248.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.188 229.3
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.190 191.0
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.196 222.7
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.198 191.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.200 264.7
SiC (mp-11714) <1 0 1> <1 0 1> 0.205 97.4
Ni (mp-23) <1 1 0> <1 0 0> 0.206 88.2
Ag (mp-124) <1 1 0> <0 0 1> 0.213 169.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.219 77.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
265 127 171 0 0 0
127 265 171 0 0 -0
171 171 374 0 0 0
0 0 0 176 0 0
0 0 0 0 176 0
0 -0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
5.8 -1.5 -1.9 0 0 0
-1.5 5.8 -1.9 0 0 0
-1.9 -1.9 4.4 0 0 0
0 0 0 5.7 0 0
0 0 0 0 5.7 0
0 0 0 0 0 14.5
Shear Modulus GV
113 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
193 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
199 GPa
Elastic Anisotropy
1.21
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Si Mo_pv
Final Energy/Atom
-8.4344 eV
Corrected Energy
-16.8689 eV
-16.8689 eV = -16.8689 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)