material

Si3Mo

ID:

mp-978525

DOI:

10.17188/1315941


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
0.251 eV

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

Energy Above Hull / Atom
0.619 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
5.26 g/cm3

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

Decomposes To
Si2Mo + Si
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
SiC (mp-11714) <1 1 1> <0 0 1> -1.185 164.6
Cu (mp-30) <1 0 0> <0 0 1> -0.572 117.6
BN (mp-984) <1 1 1> <0 0 1> -0.519 305.6
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> -0.406 137.9
Ni (mp-23) <1 0 0> <0 0 1> -0.317 188.1
SiC (mp-11714) <0 0 1> <1 0 1> -0.304 172.4
SiC (mp-7631) <0 0 1> <1 0 1> -0.297 172.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> -0.266 141.1
LiGaO2 (mp-5854) <1 1 1> <1 0 1> -0.234 275.8
C (mp-66) <1 0 0> <0 0 1> -0.206 117.6
TiO2 (mp-2657) <1 0 1> <0 0 1> -0.158 305.6
LiNbO3 (mp-3731) <1 0 1> <1 0 1> -0.146 310.3
SiC (mp-7631) <1 1 1> <1 0 1> -0.101 241.3
BaTiO3 (mp-5986) <0 0 1> <1 0 1> -0.093 241.3
YAlO3 (mp-3792) <1 1 1> <0 0 1> -0.086 188.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> -0.065 117.6
SiO2 (mp-6930) <1 0 1> <1 1 1> -0.047 248.0
Au (mp-81) <1 1 0> <1 0 1> -0.047 172.4
TePb (mp-19717) <1 0 0> <1 0 1> -0.043 172.4
TiO2 (mp-2657) <0 0 1> <1 0 1> -0.032 172.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> -0.028 241.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> -0.026 277.4
Ag (mp-124) <1 1 0> <1 0 1> -0.020 172.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> -0.017 277.4
LiF (mp-1138) <1 1 0> <1 1 0> -0.015 262.1
ZrO2 (mp-2858) <0 0 1> <1 0 1> -0.015 137.9
LiAlO2 (mp-3427) <0 0 1> <1 0 1> -0.008 137.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> -0.007 277.4
TiO2 (mp-390) <0 0 1> <0 0 1> -0.000 258.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 23.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.001 94.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.005 94.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.005 305.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.007 164.6
GaN (mp-804) <1 0 0> <1 0 0> 0.009 50.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.011 305.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.012 198.4
C (mp-48) <1 0 1> <0 0 1> 0.013 258.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.013 94.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.014 305.6
Te2W (mp-22693) <0 1 0> <1 0 0> 0.014 327.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.015 70.5
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.016 277.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.018 23.5
ZnO (mp-2133) <1 1 1> <1 0 1> 0.020 344.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.024 282.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.025 327.8
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.027 275.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.027 262.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.030 126.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
114 229 76 0 0 0
229 114 76 0 0 0
76 76 194 0 0 0
0 0 0 -31 -0 0
0 0 0 -0 -31 0
0 0 0 0 0 -58
Compliance Tensor Sij (10-12Pa-1)
-2.6 6.1 -1.4 0 0 0
6.1 -2.6 -1.4 0 0 0
-1.4 -1.4 6.2 0 0 0
0 0 0 -32.6 0 0
0 0 0 0 -32.6 0
0 0 0 0 0 -17.3
Shear Modulus GV
-21 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
-59 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
-40 GPa
Bulk Modulus KVRH
130 GPa
Elastic Anisotropy
-3.17
Poisson's Ratio
0.67

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Si Mo_pv
Final Energy/Atom
-6.5338 eV
Corrected Energy
-52.2700 eV
-52.2700 eV = -52.2700 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)