material
HfAg2S3
ID:
mp-28941
DOI:
10.17188/1203009
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-1.122 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density6.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2S + HfS2 |
Band Gap1.113 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 MauguinCmce [64] |
Hall-C 2bc 2 |
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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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 1> | <0 0 1> | 232.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 232.9 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 170.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 232.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 232.9 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 155.3 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 310.6 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 232.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 155.3 |
| GaSe (mp-1943) | <1 1 0> | <0 1 1> | 115.6 |
| GaSe (mp-1943) | <1 1 1> | <0 0 1> | 232.9 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 310.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 232.9 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 85.6 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 232.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 256.9 |
| CdTe (mp-406) | <1 1 0> | <0 1 0> | 256.9 |
| TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 231.2 |
| TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 231.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 256.9 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 85.6 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 147.9 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 256.9 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 310.6 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 232.9 |
| Mg (mp-153) | <1 0 1> | <1 1 0> | 170.9 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 310.6 |
| PbS (mp-21276) | <1 1 0> | <0 1 0> | 256.9 |
| MgO (mp-1265) | <1 1 0> | <0 1 0> | 256.9 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 77.6 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 232.9 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 232.9 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 232.9 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 115.6 |
| C (mp-66) | <1 1 1> | <0 0 1> | 155.3 |
| MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 115.6 |
| Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 256.9 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 155.3 |
| ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 310.6 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 310.6 |
| InSb (mp-20012) | <1 1 0> | <0 1 0> | 256.9 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 155.3 |
| SiC (mp-11714) | <0 0 1> | <0 1 0> | 256.9 |
| SiC (mp-11714) | <1 0 1> | <0 1 1> | 231.2 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 155.3 |
| SiC (mp-8062) | <1 0 0> | <1 1 0> | 170.9 |
| Au (mp-81) | <1 1 0> | <1 0 0> | 147.9 |
| C (mp-48) | <0 0 1> | <1 0 0> | 147.9 |
| WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 115.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca2YFeO5 (mvc-6221) | 0.5783 | 0.116 | 4 |
| Ca2YMoO5 (mvc-5990) | 0.6055 | 0.133 | 4 |
| Ca2YTiO5 (mvc-5178) | 0.5749 | 0.139 | 4 |
| Ca2YVO5 (mvc-6127) | 0.5960 | 0.110 | 4 |
| LiMnOF2 (mp-765076) | 0.5878 | 0.080 | 4 |
| Mn3O4 (mp-25696) | 0.6222 | 0.052 | 2 |
| Te2Ir (mp-569322) | 0.6925 | 0.015 | 2 |
| Fe2O3 (mp-715572) | 0.6633 | 0.000 | 2 |
| Tl4S3 (mp-2753) | 0.5806 | 0.008 | 2 |
| Fe2O3 (mp-715276) | 0.6518 | 0.056 | 2 |
| Re5(NiAs6)2 (mp-504815) | 0.5774 | 0.000 | 3 |
| Na6Sn2S7 (mp-4907) | 0.5441 | 0.000 | 3 |
| Na3(Mn2Te3)2 (mp-29770) | 0.5703 | 0.021 | 3 |
| Sc2Cu2O5 (mp-15336) | 0.5399 | 0.069 | 3 |
| Lu2Cu2O5 (mp-15335) | 0.5803 | 0.053 | 3 |
| LaMgFeAgO6 (mvc-8987) | 0.7173 | 0.081 | 5 |
| LaZnFeAgO6 (mvc-9045) | 0.6988 | 0.102 | 5 |
| Sr2AlGaNi2O7 (mvc-377) | 0.6544 | 0.207 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: S Ag Hf_pv |
Final Energy/Atom-5.4567 eV |
Corrected Energy-138.9214 eV
-138.9214 eV = -130.9599 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 79251
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)