material
Dy2S3
ID:
mp-8850
DOI:
10.17188/1312767
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 OrderingUnknown |
Formation Energy / Atom-2.469 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. |
Density6.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy2S3 |
Band Gap0.739 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
|---|---|---|---|
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 312.7 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 111.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 222.2 |
| Ag (mp-124) | <1 1 0> | <0 1 1> | 196.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 118.2 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 177.3 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 142.2 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 142.2 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 170.6 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 312.7 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 312.7 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 170.6 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 236.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 312.7 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 227.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 312.7 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 284.3 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 199.0 |
| Al (mp-134) | <1 1 1> | <0 1 1> | 328.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 251.7 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 295.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 125.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 328.0 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 142.2 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 222.2 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 255.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 199.0 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 142.2 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 177.3 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 341.2 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 131.2 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 262.4 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 255.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 199.0 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 199.0 |
| SiC (mp-7631) | <1 0 0> | <0 1 0> | 236.4 |
| SiC (mp-7631) | <1 0 1> | <0 1 0> | 236.4 |
| SiC (mp-7631) | <1 1 0> | <1 1 0> | 251.7 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 312.7 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 227.4 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 227.4 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 255.9 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 262.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 251.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 312.7 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 312.7 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 236.4 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 227.4 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 369.6 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 199.0 |
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 |
|---|---|---|---|
| Nd2S3 (mp-438) | 0.1082 | 0.000 | 2 |
| Pr2S3 (mp-15179) | 0.1122 | 0.000 | 2 |
| La2S3 (mp-7475) | 0.1164 | 0.000 | 2 |
| Sm2S3 (mp-1403) | 0.0678 | 0.000 | 2 |
| Ce2S3 (mp-20973) | 0.2555 | 0.000 | 2 |
| Hf2N2O (mp-752754) | 0.4673 | 0.107 | 3 |
| K2YF5 (mp-17077) | 0.5541 | 0.000 | 3 |
| CeDyS3 (mp-20775) | 0.1590 | 0.000 | 3 |
| Rb2PuCl5 (mp-29333) | 0.5827 | 0.000 | 3 |
| K2ErF5 (mp-17371) | 0.5581 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: S Dy_3 |
Final Energy/Atom-6.3869 eV |
Corrected Energy-135.6989 eV
-135.6989 eV = -127.7374 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 630200
- 66532
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)