material

Si3Mo

ID:

mp-978525

DOI:

10.17188/1315941


Material Details

Final Magnetic Moment
-0.002 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
0.620 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbMg14W (mp-1026628) 0.3906 0.303 3
SrMg14B (mp-1026560) 0.3808 0.286 3
BaMg14B (mp-1026509) 0.3841 0.325 3
CsSrMg14 (mp-1026616) 0.3945 0.200 3
SrMg14Co (mp-1028394) 0.3847 0.163 3
CrFeCoNi (mp-1012640) 0.6964 0.060 4
CrFeCoNi (mp-1096923) 0.7213 0.132 4
Si3W (mp-972748) 0.1502 0.658 2
U3Nb (mp-972551) 0.1546 0.350 2
PaBi3 (mp-973876) 0.1889 0.011 2
Pa3Mo (mp-1006127) 0.1864 0.236 2
PuSb3 (mp-863035) 0.1052 0.479 2
Cr (mp-89) 0.4627 0.406 1
Tl (mp-972351) 0.4942 0.015 1
N2 (mp-672234) 0.4648 0.000 1
W (mp-1065340) 0.4302 0.500 1
Cs (mp-1012110) 0.4763 0.010 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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)