material
ZnAg2SnS4
ID:
mp-1079889
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 OrderingNM |
Formation Energy / Atom-0.706 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.218 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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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%)
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 |
|---|---|---|---|
| GaAgSe2 (mp-5518) | 0.1729 | 0.000 | 3 |
| B2CN (mp-1008527) | 0.1187 | 0.312 | 3 |
| BeGeAs2 (mp-1009088) | 0.1724 | 0.000 | 3 |
| MgSiSb2 (mp-1078680) | 0.1710 | 0.113 | 3 |
| InCuTe2 (mp-22261) | 0.1668 | 0.000 | 3 |
| ZnCu2SnTe4 (mp-1079468) | 0.1944 | 0.011 | 4 |
| ZnAg2SnSe4 (mp-1093995) | 0.1852 | 0.010 | 4 |
| FeAg2SnS4 (mp-20002) | 0.1368 | 0.249 | 4 |
| MnCu2SnTe4 (mp-1025532) | 0.1969 | 0.000 | 4 |
| CdCu2SnSe4 (mp-16565) | 0.2022 | 0.007 | 4 |
| BC7 (mp-1078935) | 0.1289 | 0.208 | 2 |
| BC5 (mp-1018649) | 0.2347 | 0.271 | 2 |
| BC5 (mp-1077125) | 0.1263 | 0.241 | 2 |
| BC7 (mp-1079046) | 0.2192 | 0.240 | 2 |
| BC5 (mp-1095514) | 0.2487 | 0.295 | 2 |
| Sn (mp-949028) | 0.2641 | 0.012 | 1 |
| Si (mp-971662) | 0.2642 | 0.062 | 1 |
| C (mp-569517) | 0.3449 | 0.145 | 1 |
| C (mp-569567) | 0.3449 | 0.144 | 1 |
| Ge (mp-1091415) | 0.3386 | 0.008 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ag Sn_d S |
Final Energy/Atom-3.8076 eV |
Corrected Energy-33.1145 eV
-33.1145 eV = -30.4607 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 605734
Submitted by
User remarks:
- Silver zinc tin sulfide (2/1/1/4)
- Pirquitasite
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)