material
Cs2NbAgSe4
ID:
mp-14637
DOI:
10.17188/1190803
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-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. |
Density4.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.864 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 |
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.
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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] |
|---|---|---|---|
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 277.6 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 185.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 277.6 |
| InAs (mp-20305) | <1 1 0> | <0 1 0> | 160.4 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 92.5 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 92.5 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 277.6 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 185.1 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 185.1 |
| PbSe (mp-2201) | <1 1 0> | <0 1 0> | 160.4 |
| Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 92.5 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 185.1 |
| CdSe (mp-2691) | <1 1 0> | <0 1 0> | 160.4 |
| C (mp-48) | <0 0 1> | <0 0 1> | 185.1 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 92.5 |
| SiC (mp-8062) | <1 1 0> | <0 1 0> | 160.4 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 92.5 |
| MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 185.1 |
| ZnO (mp-2133) | <1 0 1> | <0 0 1> | 277.6 |
| GaSb (mp-1156) | <1 1 0> | <0 1 0> | 160.4 |
| LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 92.5 |
| ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 160.4 |
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 |
|---|---|---|---|
| KFeSe2 (mp-9884) | 0.3943 | 0.002 | 3 |
| KFeS2 (mp-3827) | 0.4141 | 0.003 | 3 |
| RbVSe2 (mp-12024) | 0.4270 | 0.000 | 3 |
| RbFeSe2 (mp-7086) | 0.4367 | 0.000 | 3 |
| RbFeSe2 (mp-917532) | 0.4229 | 0.000 | 3 |
| Rb2NbAgSe4 (mp-9764) | 0.1314 | 0.000 | 4 |
| Cs2NbAgS4 (mp-623028) | 0.1442 | 0.000 | 4 |
| Rb2NbAgS4 (mp-14636) | 0.1905 | 0.000 | 4 |
| K2VCuS4 (mp-15147) | 0.1783 | 0.000 | 4 |
| Cs2TaAgS4 (mp-15218) | 0.1977 | 0.000 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se Nb_pv Ag Cs_sv |
Final Energy/Atom-4.5500 eV |
Corrected Energy-72.8004 eV
-72.8004 eV = -72.8004 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 50464
Submitted by
User remarks:
- Dicesium tetraselenoargentoniobate
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)