material
YbS2
ID:
mp-16479
DOI:
10.17188/1191890
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 OrderingUnknown |
Formation Energy / Atom-0.797 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.061 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. |
Density6.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbS2 |
Band Gap0.000 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 61.4 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 306.9 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 306.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 306.9 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 260.4 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 306.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 86.8 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 306.9 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 306.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 173.6 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 260.4 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.6 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 86.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 184.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.4 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 306.9 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 306.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 184.1 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 260.4 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 173.6 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 306.9 |
| CdS (mp-672) | <0 0 1> | <1 1 1> | 106.3 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 306.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 306.9 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 260.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 306.9 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 306.9 |
| MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 106.3 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 260.4 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 306.9 |
| BN (mp-984) | <1 0 0> | <1 1 0> | 173.6 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 173.6 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 245.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 106.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 184.1 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 306.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 306.9 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 260.4 |
| SiC (mp-7631) | <1 0 1> | <1 0 0> | 245.5 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 306.9 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 260.4 |
| GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 86.8 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 260.4 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 184.1 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 61.4 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 245.5 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 61.4 |
| TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 260.4 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 184.1 |
| TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 61.4 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| PuOs2 (mp-30822) | 0.0000 | 0.392 | 2 |
| HfCr2 (mp-819) | 0.0000 | 0.000 | 2 |
| YRh2 (mp-921) | 0.0000 | 0.000 | 2 |
| ErPt2 (mp-480) | 0.0000 | 0.030 | 2 |
| DyRh2 (mp-1388) | 0.0000 | 0.000 | 2 |
| ScNi4Sn (mp-11808) | 0.0013 | 0.000 | 3 |
| ZrInNi4 (mp-637771) | 0.0009 | 0.005 | 3 |
| ScInCu4 (mp-13240) | 0.0046 | 0.000 | 3 |
| YbNi4Au (mp-1024977) | 0.0002 | 0.040 | 3 |
| TmInCu4 (mp-1024957) | 0.0015 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: S Yb_2 |
Final Energy/Atom-3.6163 eV |
Corrected Energy-24.3519 eV
-24.3519 eV = -21.6980 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 57493
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)