material
Sn3H8C2NO7
ID:
mp-1016213
DOI:
10.17188/1344566
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-0.929 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.361 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH6C(NO)2 + H2O + Sn5O6 + SnO + C |
Band Gap0.060 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 [4] |
HallP 2yb |
Point Group2 |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| C (mp-48) | <1 1 1> | <1 0 -1> | 241.1 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 322.3 |
| AlN (mp-661) | <1 0 1> | <0 1 1> | 286.5 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 276.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 288.8 |
| GaAs (mp-2534) | <1 1 1> | <0 1 1> | 286.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 276.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 257.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 286.5 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 304.2 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 288.8 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 286.5 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 228.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 304.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 286.5 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 288.8 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 173.3 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 322.3 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 304.2 |
| CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 239.2 |
| CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 257.8 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 304.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.3 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 322.3 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 173.3 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 173.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 241.1 |
| GaSe (mp-1943) | <0 0 1> | <0 1 1> | 191.0 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 288.8 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 304.2 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 193.4 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 228.1 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 304.2 |
| Al (mp-134) | <1 1 1> | <0 1 1> | 286.5 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 110.7 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 173.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 231.1 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 228.1 |
| CdTe (mp-406) | <1 0 0> | <0 1 0> | 304.2 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 231.1 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 193.4 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 128.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 288.8 |
| MgO (mp-1265) | <1 0 0> | <0 1 1> | 286.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 193.4 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 231.1 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 276.9 |
| TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 299.1 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 193.4 |
| Mg (mp-153) | <1 0 0> | <0 1 0> | 152.1 |
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 |
|---|---|---|---|
| VBiO5 (mvc-10959) | 0.7092 | 0.355 | 3 |
| Li3V5O14 (mp-770775) | 0.7232 | 0.096 | 3 |
| V3(H3O5)2 (mp-627291) | 0.6699 | 0.071 | 3 |
| BiTeO5 (mvc-7469) | 0.7017 | 0.335 | 3 |
| CrBiO5 (mvc-7840) | 0.7326 | 0.147 | 3 |
| V3H4NO8 (mp-25617) | 0.7457 | 0.104 | 4 |
| LiVPH2O5 (mp-779915) | 0.6701 | 0.173 | 5 |
| Sn3H6CNO7 (mp-1016212) | 0.6107 | 0.340 | 5 |
| TaSi2H35(C3N)4 (mp-570584) | 0.5851 | 0.149 | 5 |
| V3H8C2NO7 (mp-600369) | 0.4141 | 0.250 | 5 |
| V3H6CNO7 (mp-600514) | 0.4618 | 0.241 | 5 |
| MnP3H10C3NO9 (mp-743546) | 0.7338 | 0.113 | 6 |
| VH24C8S2N2O9 (mp-745144) | 0.7164 | 0.185 | 6 |
| VH8C2N2O6F (mp-745044) | 0.7420 | 0.088 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d H C N O |
Final Energy/Atom-5.4091 eV |
Corrected Energy-237.0125 eV
-237.0125 eV = -227.1804 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- Substituion
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)