material
CoH32C8S4(NO5)2
ID:
mp-600234
Final Magnetic Moment1.009 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.633 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.294 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. |
Density1.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5NO + H8S5N2 + H4C + H2O + Co3S4 + C |
Band Gap1.905 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 1 0> | <0 0 1> | 109.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 119.9 |
| GaN (mp-804) | <1 1 1> | <1 0 -1> | 119.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 109.8 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 109.8 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 219.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 209.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 209.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 219.6 |
| GaSe (mp-1943) | <0 0 1> | <0 1 1> | 151.6 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 109.8 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 140.0 |
| SiC (mp-7631) | <1 0 0> | <1 0 -1> | 239.9 |
| C (mp-66) | <1 1 0> | <0 0 1> | 109.8 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 109.8 |
| GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 219.6 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 140.0 |
| Mg (mp-153) | <1 1 1> | <1 0 -1> | 119.9 |
| LaF3 (mp-905) | <1 0 1> | <0 0 1> | 219.6 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 -1> | 239.9 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 -1> | 119.9 |
| KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 140.0 |
| TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 219.6 |
| GaP (mp-2490) | <1 0 0> | <1 0 -1> | 119.9 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 109.8 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 209.1 |
| SiC (mp-11714) | <1 0 0> | <0 0 1> | 219.6 |
| SiC (mp-11714) | <1 1 0> | <0 0 1> | 109.8 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 1 -1> | 159.1 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 -1> | 119.9 |
| Si (mp-149) | <1 0 0> | <1 0 -1> | 119.9 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 219.6 |
| CsI (mp-614603) | <1 0 0> | <1 0 -1> | 119.9 |
| ZnO (mp-2133) | <1 1 0> | <0 1 0> | 209.1 |
| SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 109.8 |
| SrTiO3 (mp-4651) | <1 1 0> | <1 0 -1> | 119.9 |
| SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 219.6 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 109.8 |
| CaF2 (mp-2741) | <1 0 0> | <1 0 -1> | 119.9 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| BClF6 (mp-23398) | 0.6910 | 0.000 | 3 |
| GaSbCl6 (mp-27735) | 0.6425 | 0.000 | 3 |
| AlICl6 (mp-27935) | 0.5443 | 0.000 | 3 |
| Li3BH6 (mp-655001) | 0.7006 | 0.291 | 3 |
| AuCl5O18 (mp-630336) | 0.6622 | 0.269 | 3 |
| AsH6NO4 (mp-707339) | 0.7069 | 0.081 | 4 |
| AuS3(O3F)3 (mp-560021) | 0.5534 | 0.000 | 4 |
| CsAu(SO4)2 (mp-555376) | 0.6805 | 0.000 | 4 |
| HgH6I3NO (mp-976118) | 0.7067 | 0.017 | 5 |
| ZnH16C4(Br2N)2 (mp-567794) | 0.6979 | 0.056 | 5 |
| CoH16C4(NCl2)2 (mp-568314) | 0.6927 | 0.051 | 5 |
| PdC2S2(O4F)2 (mp-566960) | 0.7205 | 0.150 | 5 |
| H8PdC2NCl3 (mp-973694) | 0.6130 | 0.055 | 5 |
| CoH32C8S4(NO5)2 (mp-656153) | 0.6825 | 0.436 | 6 |
| NaH2CSO4F3 (mp-601228) | 0.7211 | 0.722 | 6 |
| CuH14C3NCl3O2 (mp-561308) | 0.7254 | 0.086 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co H C S N O |
Final Energy/Atom-5.1065 eV |
Corrected Energy-605.2452 eV
-605.2452 eV = -582.1437 eV (uncorrected energy) - 19.3535 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 110366
Submitted by
User remarks:
- Bis(tetramethylammonium) tetraaquabis(thiosulfato)cobaltate
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)