material
Se
ID:
mp-542461
DOI:
10.17188/1266540
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 / Atom0.006 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSe |
Band Gap1.582 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 |
Electronic Structure
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Band Structure and Density of States
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 194.2 |
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 126.8 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 151.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 291.3 |
| AlN (mp-661) | <1 1 1> | <1 0 -1> | 253.6 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 151.7 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 291.3 |
| CdS (mp-672) | <1 0 0> | <1 1 -1> | 172.3 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 158.6 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 194.2 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 291.3 |
| TePb (mp-19717) | <1 1 1> | <0 1 1> | 151.7 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 233.2 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 291.3 |
| CdTe (mp-406) | <1 1 1> | <0 1 1> | 151.7 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 291.3 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 253.6 |
| MgO (mp-1265) | <1 1 1> | <1 0 -1> | 126.8 |
| Mg (mp-153) | <1 0 0> | <0 1 1> | 151.7 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 291.3 |
| C (mp-66) | <1 1 0> | <0 0 1> | 291.3 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 253.6 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 291.3 |
| InSb (mp-20012) | <1 1 1> | <0 1 1> | 151.7 |
| SiC (mp-11714) | <1 0 0> | <1 0 -1> | 126.8 |
| MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 158.6 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 116.6 |
| ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 116.6 |
| ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 253.6 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 97.1 |
| YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 194.2 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 126.8 |
| TiO2 (mp-390) | <1 0 1> | <1 0 0> | 158.6 |
| CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 291.3 |
| TiO2 (mp-390) | <1 0 0> | <0 0 1> | 291.3 |
| MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 116.6 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 291.3 |
| LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 291.3 |
| Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 291.3 |
| GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 233.2 |
| Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 291.3 |
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 |
|---|---|---|---|
| SeN (mp-542635) | 0.5015 | 0.622 | 2 |
| SN (mp-542738) | 0.4056 | 0.251 | 2 |
| SN (mp-555136) | 0.4330 | 0.252 | 2 |
| SeN (mp-574424) | 0.4782 | 0.623 | 2 |
| SN (mp-235) | 0.6110 | 0.244 | 2 |
| Se (mp-542605) | 0.2168 | 0.006 | 1 |
| S (mp-557488) | 0.2797 | 0.017 | 1 |
| S (mp-557869) | 0.3085 | 0.001 | 1 |
| S (mp-558014) | 0.2750 | 0.014 | 1 |
| S (mp-558964) | 0.3011 | 0.014 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se |
Final Energy/Atom-3.4895 eV |
Corrected Energy-111.6648 eV
-111.6648 eV = -111.6648 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 280666
- 30606
- 2718
- 418318
Submitted by
User remarks:
- Cyclo-octaselenium
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)