material
H4S4N6O
ID:
mp-696283
DOI:
10.17188/1284981
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.317 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.238 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. |
Density1.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8S5N2 + H8S(NO2)2 + N2 + HS7N |
Band Gap2.211 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
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%)
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 0 0> | <1 0 0> | 225.1 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 225.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 180.1 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 315.1 |
| KCl (mp-23193) | <1 1 0> | <1 0 -1> | 111.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 315.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 115.1 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 111.6 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 135.1 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 225.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 315.1 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 111.6 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 134.6 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 315.1 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 45.0 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 135.1 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 315.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 225.1 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 223.2 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 315.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 230.2 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 315.1 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 230.2 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 225.1 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 315.1 |
| Mg (mp-153) | <1 0 0> | <1 0 1> | 134.6 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 225.1 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 225.1 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 230.2 |
| LaF3 (mp-905) | <1 0 0> | <1 0 0> | 270.1 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 315.1 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 115.1 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 315.1 |
| SiC (mp-11714) | <1 0 0> | <1 0 0> | 315.1 |
| SiC (mp-11714) | <1 0 1> | <1 0 0> | 135.1 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 225.1 |
| Au (mp-81) | <1 0 0> | <1 0 0> | 225.1 |
| Au (mp-81) | <1 1 0> | <1 0 -1> | 223.2 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 115.1 |
| WS2 (mp-224) | <0 0 1> | <1 0 0> | 315.1 |
| C (mp-48) | <0 0 1> | <1 0 0> | 315.1 |
| C (mp-48) | <1 0 0> | <0 1 0> | 248.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 230.2 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 315.1 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 45.0 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 225.1 |
| Te2W (mp-22693) | <1 1 0> | <1 0 0> | 225.1 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 225.1 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 134.6 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 315.1 |
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 |
|---|---|---|---|
| SrAl2(SiO4)2 (mp-657543) | 0.6914 | 0.398 | 4 |
| Li2Bi2P2O9 (mp-759784) | 0.7326 | 0.091 | 4 |
| LiMn2(PO4)2 (mp-767074) | 0.6773 | 0.081 | 4 |
| H13S2N3O8 (mp-541932) | 0.7167 | 0.000 | 4 |
| H12C4N2O9 (mp-720869) | 0.7152 | 0.060 | 4 |
| CsLiH4SO5 (mp-755891) | 0.7135 | 0.035 | 5 |
| LiCu2P3(HO5)2 (mp-849424) | 0.6806 | 0.072 | 5 |
| MnP2H36C12N6(ClO)2 (mp-743961) | 0.7403 | 0.118 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: H S N O |
Final Energy/Atom-5.5680 eV |
Corrected Energy-173.7521 eV
-173.7521 eV = -167.0399 eV (uncorrected energy) - 6.7123 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 8295
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)