material
Si3Os2
ID:
mp-16609
DOI:
10.17188/1192057
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.425 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 eVThe 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. |
Density10.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi3Os2 |
Band Gap0.719 eVIn 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. |
Hermann MauguinP4c2 [116] |
HallP 4 2c |
Point Group42m |
Crystal Systemtetragonal |
Band Structure
Density of States
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%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 298.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 298.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 319.3 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 179.4 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 239.1 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 303.2 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 255.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.9 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 179.4 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 287.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.7 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 285.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 159.7 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 255.5 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 285.9 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 59.8 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 252.7 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 202.2 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 50.5 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 214.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.7 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 285.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 151.6 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 127.7 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 179.4 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 159.7 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 159.7 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.9 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 179.4 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 287.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 159.7 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 223.5 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 319.3 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 303.2 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 298.9 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 255.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 31.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 159.7 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 223.5 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 151.6 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 127.7 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 179.4 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 159.7 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 63.9 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 159.7 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 191.6 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 303.2 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 255.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ErAg(WO4)2 (mp-19655) | 0.7257 | 0.002 | 4 |
| Zr11Sb18 (mp-542044) | 0.4064 | 0.012 | 2 |
| Si3Ru2 (mp-20191) | 0.0579 | 0.022 | 2 |
| Ge3Os2 (mp-510032) | 0.2821 | 0.010 | 2 |
| Sn3Ru2 (mp-680677) | 0.4069 | 0.000 | 2 |
| Ge3Ru2 (mp-706531) | 0.4030 | 0.007 | 2 |
| Bi4RuBr2 (mp-541772) | 0.6677 | 0.000 | 3 |
| LaSmI4 (mp-570477) | 0.6285 | 0.110 | 3 |
| PbWO4 (mp-641365) | 0.6208 | 0.057 | 3 |
| ReO2F3 (mp-556419) | 0.6781 | 0.004 | 3 |
| VOF3 (mp-764283) | 0.6821 | 0.050 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Si Os_pv |
Final Energy/Atom-8.1673 eV |
Corrected Energy-163.3456 eV
-163.3456 eV = -163.3456 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 95591
Submitted by
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)