material
Sc2S3
ID:
mp-401
DOI:
10.17188/1207727
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-2.316 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.643 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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
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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) | <1 1 1> | <0 0 1> | 233.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 233.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 310.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 233.1 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 233.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 310.8 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 233.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 310.8 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.4 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 155.4 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 310.8 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 155.4 |
| Te2W (mp-22693) | <1 1 0> | <0 0 1> | 233.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 233.1 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 233.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 155.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 182.2 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 310.8 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 77.7 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 233.1 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 155.4 |
| C (mp-66) | <1 1 0> | <0 0 1> | 310.8 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 233.1 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 233.1 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 233.1 |
| LaF3 (mp-905) | <0 0 1> | <0 1 1> | 182.2 |
| LaF3 (mp-905) | <1 1 0> | <0 1 1> | 182.2 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 155.4 |
| LaF3 (mp-905) | <1 0 0> | <0 1 0> | 164.8 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 155.4 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 310.8 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 310.8 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 155.4 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 233.1 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 233.1 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 155.4 |
| ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 233.1 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 310.8 |
| Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 155.4 |
| ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 164.8 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 233.1 |
| YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 77.7 |
| YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 164.8 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 310.8 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 233.1 |
| TiO2 (mp-390) | <1 0 1> | <0 0 1> | 77.7 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 310.8 |
| LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 233.1 |
| GaTe (mp-542812) | <1 0 1> | <0 0 1> | 310.8 |
| ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 155.4 |
Elasticity
Visualize with ELATE
Stiffness Tensor Cij (GPa) |
|||||
|---|---|---|---|---|---|
| 113 | 22 | 31 | 0 | 0 | 0 |
| 22 | 117 | 37 | 0 | 0 | 0 |
| 31 | 37 | 93 | 0 | 0 | 0 |
| 0 | 0 | 0 | 42 | 0 | 0 |
| 0 | 0 | 0 | 0 | 36 | 0 |
| 0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
|---|---|---|---|---|---|
| 9.8 | -1 | -2.9 | 0 | 0 | 0 |
| -1 | 9.9 | -3.6 | 0 | 0 | 0 |
| -2.9 | -3.6 | 13.2 | 0 | 0 | 0 |
| 0 | 0 | 0 | 23.7 | 0 | 0 |
| 0 | 0 | 0 | 0 | 28 | 0 |
| 0 | 0 | 0 | 0 | 0 | 30.7 |
Shear Modulus GV38 GPa |
Bulk Modulus KV56 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR56 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.23 |
Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 7.97 | -0.05 | 0.04 |
| -0.05 | 7.92 | 0.06 |
| 0.04 | 0.06 | 8.09 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 23.40 | -0.64 | -0.10 |
| -0.64 | 22.89 | -0.14 |
| -0.10 | -0.14 | 21.99 |
Polycrystalline dielectric constant
εpoly∞
7.99
|
Polycrystalline dielectric constant
εpoly
22.76
|
Refractive Index n2.83 |
Potentially ferroelectric?False |
Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| LiAl2FeO6 (mp-770071) | 0.4541 | 0.126 | 4 |
| LiV2CrO6 (mp-849360) | 0.4017 | 0.101 | 4 |
| Li2Mn3Cr3O12 (mp-850956) | 0.3698 | 0.067 | 4 |
| Li2Ti3V3O12 (mp-763640) | 0.3672 | 0.095 | 4 |
| Li2Mn3(FeO4)3 (mp-767665) | 0.4098 | 0.101 | 4 |
| Sc2Te3 (mp-12383) | 0.2405 | 0.022 | 2 |
| Sc2S3 (mp-684969) | 0.1252 | 0.004 | 2 |
| Ho2Se3 (mp-9824) | 0.0767 | 0.000 | 2 |
| Er2Te3 (mp-14643) | 0.2217 | 0.000 | 2 |
| Er2Se3 (mp-209) | 0.0766 | 0.000 | 2 |
| Li3ErBr6 (mp-37873) | 0.2345 | 0.000 | 3 |
| Li3ScCl6 (mp-686004) | 0.1602 | 0.004 | 3 |
| Na3GdI6 (mp-675237) | 0.1819 | 0.000 | 3 |
| Li3VF6 (mp-765499) | 0.2734 | 0.086 | 3 |
| Li3FeF6 (mp-776784) | 0.2834 | 0.088 | 3 |
Calculation Summary
Elasticity
MethodologyStructure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points42 |
U Values-- |
PseudopotentialsVASP PAW: S Sc_sv |
Final Energy/Atom-6.9272 eV |
Corrected Energy-146.5048 eV
-146.5048 eV = -138.5433 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 600040
- 22236
- 654308
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)