material

Si3Os

ID:

mp-978508

DOI:

10.17188/1268322


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
0.260 eV

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

Energy Above Hull / Atom
0.600 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
8.37 g/cm3

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

Decomposes To
Si2Os + 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
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.001 86.6
Ag (mp-124) <1 0 0> <0 0 1> 0.001 17.3
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.002 251.0
Au (mp-81) <1 1 0> <1 1 0> 0.011 74.0
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.013 286.0
Au (mp-81) <1 0 0> <0 0 1> 0.014 17.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.016 86.6
SiC (mp-7631) <1 0 1> <1 1 0> 0.021 333.0
Cu (mp-30) <1 1 1> <0 0 1> 0.023 363.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.027 155.9
AlN (mp-661) <1 1 1> <0 0 1> 0.030 311.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.030 138.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.031 111.0
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.033 251.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.034 155.9
Cu (mp-30) <1 1 0> <0 0 1> 0.035 259.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.036 121.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.037 78.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.045 111.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.049 86.6
Ag (mp-124) <1 1 0> <1 1 0> 0.051 74.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.065 314.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.069 225.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.077 311.9
GaN (mp-804) <1 0 1> <0 0 1> 0.077 207.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.082 340.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.084 111.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.086 222.0
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.092 183.1
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.098 287.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.099 138.6
CdS (mp-672) <1 0 1> <1 0 0> 0.101 130.8
Ni (mp-23) <1 1 1> <1 0 0> 0.101 235.5
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.101 155.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.108 130.8
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.110 333.0
TiO2 (mp-390) <1 0 0> <1 0 1> 0.114 219.7
CdS (mp-672) <0 0 1> <0 0 1> 0.115 121.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.117 111.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.118 78.5
GaN (mp-804) <0 0 1> <0 0 1> 0.121 242.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.130 138.6
WS2 (mp-224) <1 0 1> <1 0 0> 0.134 183.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.136 130.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.144 329.2
LaF3 (mp-905) <1 1 1> <1 0 0> 0.148 104.7
CdS (mp-672) <1 0 0> <0 0 1> 0.150 86.6
TiO2 (mp-390) <1 0 1> <1 0 1> 0.151 156.9
BN (mp-984) <1 0 1> <1 0 0> 0.154 183.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.156 287.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
203 144 147 -0 -0 0
144 216 144 -0 -0 0
147 144 203 -0 -0 0
-0 -0 -0 67 0 -0
-0 -0 -0 0 58 -0
0 0 0 -0 -0 67
Compliance Tensor Sij (10-12Pa-1)
12.1 -4.2 -5.8 0 0 0
-4.2 10.2 -4.2 0 0 0
-5.8 -4.2 12.1 0 0 0
0 0 0 15 0 0
0 0 0 0 17.3 0
0 0 0 0 0 15
Shear Modulus GV
51 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Si Os_pv
Final Energy/Atom
-6.6134 eV
Corrected Energy
-26.4535 eV
-26.4535 eV = -26.4535 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)