material
Rb2AgSbS4
ID:
mp-557540
DOI:
10.17188/1269888
Final Magnetic Moment0.001 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-0.964 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.401 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 |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 1 0> | 171.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.4 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 147.0 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 276.4 |
| YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 256.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 116.9 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 116.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 276.4 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 1 -1> | 147.0 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 178.2 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 276.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 267.4 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 92.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 276.4 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 -1> | 116.9 |
| Mg (mp-153) | <1 1 0> | <1 0 -1> | 116.9 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 276.4 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 147.0 |
| SiC (mp-7631) | <0 0 1> | <0 1 1> | 256.4 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 1 -1> | 147.0 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 -1> | 147.0 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 -1> | 147.0 |
| MgO (mp-1265) | <1 1 0> | <1 0 -1> | 233.8 |
| Ni (mp-23) | <1 0 0> | <1 1 -1> | 147.0 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 -1> | 116.9 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 276.4 |
| SiC (mp-11714) | <0 0 1> | <0 1 1> | 256.4 |
| SiC (mp-11714) | <1 0 1> | <0 1 0> | 267.4 |
| MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 267.4 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 267.4 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 276.4 |
| MoSe2 (mp-1634) | <1 0 1> | <0 1 1> | 256.4 |
| WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 267.4 |
| WSe2 (mp-1821) | <1 0 1> | <0 1 1> | 256.4 |
| ZrO2 (mp-2858) | <1 0 -1> | <1 1 -1> | 147.0 |
| CdWO4 (mp-19387) | <0 1 0> | <1 0 -1> | 233.8 |
| TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 116.9 |
| TiO2 (mp-390) | <1 0 0> | <0 1 0> | 267.4 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 184.3 |
| MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 276.4 |
| Cu (mp-30) | <1 0 0> | <1 0 -1> | 116.9 |
| GaTe (mp-542812) | <1 0 0> | <0 0 1> | 92.1 |
| LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 276.4 |
| Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 276.4 |
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 |
|---|---|---|---|
| KAlTe2 (mp-18347) | 0.5912 | 0.000 | 3 |
| TlInS2 (mp-865274) | 0.5545 | 0.000 | 3 |
| Ga2Pb2S5 (mp-557672) | 0.5844 | 0.000 | 3 |
| RbInS2 (mp-601861) | 0.5905 | 0.000 | 3 |
| AlTlSe2 (mp-863762) | 0.5943 | 0.000 | 3 |
| K6Cd4Sn3Se13 (mp-6296) | 0.5542 | 0.029 | 4 |
| CsAgPSe3 (mp-865980) | 0.5926 | 0.000 | 4 |
| K2AgSbS4 (mp-553923) | 0.4964 | 0.013 | 4 |
| KInSnSe4 (mp-568379) | 0.6605 | 0.000 | 4 |
| TaTl2AgS4 (mp-558241) | 0.4737 | 0.000 | 4 |
| CuS2 (mp-850099) | 0.7201 | 0.534 | 2 |
| GaI2 (mp-570738) | 0.7165 | 0.000 | 2 |
| BaCuPClO4 (mp-556604) | 0.7481 | 0.006 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ag Sb S |
Final Energy/Atom-3.8199 eV |
Corrected Energy-132.8522 eV
-132.8522 eV = -122.2368 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 82146
Submitted by
User remarks:
- Dirubidium phyllo-tetrathioargentoantimonate
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)