material
H13S2N3O8
ID:
mp-721299
DOI:
10.17188/1287351
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 OrderingNon-magnetic |
Formation Energy / Atom-1.281 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density1.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH13S2N3O8 |
Band Gap5.124 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/c [15] |
Hall-C 2yc |
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 1> | <1 0 0> | 122.0 |
| AlN (mp-661) | <1 1 1> | <1 0 -1> | 202.5 |
| GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 101.2 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 239.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 277.3 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 305.0 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 244.0 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 277.3 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.4 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 277.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 239.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 101.2 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 244.0 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 119.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 -1> | 101.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 277.3 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 277.3 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 277.3 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 122.0 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 61.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 122.0 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 277.3 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 244.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 183.0 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 305.0 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 277.3 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 277.3 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 244.0 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 239.1 |
| LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 305.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 183.0 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 183.0 |
| MgO (mp-1265) | <1 1 0> | <1 0 -1> | 101.2 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 61.0 |
| Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 122.0 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 277.3 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 277.3 |
| C (mp-66) | <1 1 0> | <1 0 0> | 183.0 |
| C (mp-66) | <1 0 0> | <1 0 0> | 305.0 |
| C (mp-66) | <1 1 1> | <1 0 0> | 183.0 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 305.0 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 244.0 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 92.4 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 244.0 |
| PbS (mp-21276) | <1 1 0> | <1 0 -1> | 101.2 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 244.0 |
| InP (mp-20351) | <1 1 0> | <1 0 -1> | 101.2 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 92.4 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 277.3 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 277.3 |
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 |
|---|---|---|---|
| Al2Hg3Cl8 (mp-27346) | 0.6455 | 0.000 | 3 |
| H2SO4 (mp-625474) | 0.7230 | 0.057 | 3 |
| AlPI8 (mp-568423) | 0.7261 | 0.000 | 3 |
| S3(NO7)2 (mp-540798) | 0.7154 | 0.000 | 3 |
| HClO4 (mp-706301) | 0.7143 | 0.018 | 3 |
| H13Se2N3O8 (mp-707274) | 0.5105 | 0.150 | 4 |
| HS2IO8 (mp-765597) | 0.6242 | 0.000 | 4 |
| H4NOF (mp-706053) | 0.6547 | 0.229 | 4 |
| H13Se2N3O8 (mp-697645) | 0.5418 | 0.150 | 4 |
| H3SNO3 (mp-757595) | 0.6129 | 0.077 | 4 |
| ZnH6C2(NCl2)2 (mp-698419) | 0.7078 | 0.755 | 5 |
| AgBH2OF4 (mp-24058) | 0.7265 | 0.000 | 5 |
| PH5NO3F (mp-759962) | 0.6915 | 0.000 | 5 |
| H8CN2(ClO5)2 (mp-560730) | 0.6943 | 0.541 | 5 |
| PH5NO3F (mp-24712) | 0.7148 | 0.003 | 5 |
| ZnP2H15C4NO8 (mp-849786) | 0.5676 | 0.066 | 6 |
| AlH14C4NOF4 (mp-572874) | 0.7372 | 0.184 | 6 |
| SnPH5NO4F (mp-698068) | 0.7076 | 0.005 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H S N O |
Final Energy/Atom-5.3877 eV |
Corrected Energy-294.0529 eV
-294.0529 eV = -280.1624 eV (uncorrected energy) - 13.8905 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 173738
- 281262
- 1519
- 51913
- 83025
- 160685
Submitted by
User remarks:
- High pressure experimental phase
- Triammonium hydrogen bis(sulfate(VI))
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)