material
YSn3Se2ClO8
ID:
mvc-1255
DOI:
10.17188/1318559
- Large change in volume during relaxation.
- Large change in a lattice parameter during relaxation.
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 OrderingNM |
Formation Energy / Atom-1.682 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.421 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. |
Density4.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn(SeO3)2 + YClO + SnO2 + Se |
Band Gap0.560 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 276.6 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 235.3 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 235.3 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 284.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 313.7 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 276.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 319.4 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 212.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 212.9 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 225.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 53.2 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 92.2 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 212.9 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 235.3 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 225.9 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 225.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 212.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 212.9 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 266.2 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 266.2 |
| GaSe (mp-1943) | <1 1 0> | <1 0 0> | 235.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 92.2 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 284.3 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 212.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 276.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 94.8 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 235.3 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 266.2 |
| SiC (mp-7631) | <1 0 0> | <1 0 0> | 313.7 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 78.4 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 313.7 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 235.3 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 1 0> | 225.9 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 156.8 |
| GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 276.6 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 235.3 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 75.3 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <0 1 0> | 225.9 |
| LaF3 (mp-905) | <0 0 1> | <0 1 1> | 92.2 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 53.2 |
| LaF3 (mp-905) | <1 0 1> | <0 1 1> | 276.6 |
| PbS (mp-21276) | <1 1 0> | <0 1 0> | 150.6 |
| InP (mp-20351) | <1 1 0> | <0 1 0> | 150.6 |
| TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 276.6 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 212.9 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 235.3 |
| PbSe (mp-2201) | <1 1 0> | <1 0 0> | 156.8 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 319.4 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 212.9 |
| NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 276.6 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Sn_d Se Cl O |
Final Energy/Atom-5.7209 eV |
Corrected Energy-182.8623 eV
-182.8623 eV = -171.6257 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)