material
HoAgS2
ID:
mp-18262
DOI:
10.17188/1193022
Final Magnetic Moment-0.000 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-1.659 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. |
Density6.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.781 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 MauguinP41212 [92] |
HallP 4abw 2nw |
Point Group422 |
Crystal Systemtetragonal |
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] |
|---|---|---|---|
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 232.1 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 232.1 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 116.0 |
| KP(HO2)2 (mp-23959) | <1 0 1> | <1 1 0> | 136.2 |
| KP(HO2)2 (mp-23959) | <1 1 0> | <1 1 0> | 136.2 |
| LaF3 (mp-905) | <1 1 0> | <1 0 0> | 96.3 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 290.1 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 58.0 |
| GaP (mp-2490) | <1 1 0> | <1 0 0> | 289.0 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 290.1 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 174.1 |
| InSb (mp-20012) | <1 0 0> | <1 0 1> | 224.9 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 290.1 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 290.1 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 289.0 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 174.1 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 58.0 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 192.6 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 289.0 |
| Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 224.9 |
| Si (mp-149) | <1 0 0> | <0 0 1> | 58.0 |
| Si (mp-149) | <1 1 0> | <1 0 0> | 289.0 |
| Au (mp-81) | <1 0 0> | <1 0 1> | 224.9 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 174.1 |
| C (mp-48) | <1 0 0> | <0 0 1> | 58.0 |
| C (mp-48) | <1 1 0> | <0 0 1> | 232.1 |
| NaCl (mp-22862) | <1 0 0> | <0 0 1> | 290.1 |
| ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 112.5 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 290.1 |
| ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 174.1 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 232.1 |
| YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 116.0 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 290.1 |
| YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 289.0 |
| YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 290.1 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 58.0 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 224.9 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 58.0 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 289.0 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 290.1 |
| MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 289.0 |
| ZnO (mp-2133) | <1 0 0> | <0 0 1> | 174.1 |
| SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 290.1 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 116.0 |
| GaTe (mp-542812) | <1 0 0> | <1 1 0> | 136.2 |
| Ge (mp-32) | <1 0 0> | <0 0 1> | 290.1 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 96.3 |
| LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 112.5 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 290.1 |
| AlN (mp-661) | <0 0 1> | <1 1 0> | 136.2 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Li6V2O5F2 (mp-765257) | 0.4478 | 0.105 | 4 |
| Li4Ti2Mn3O10 (mp-766150) | 0.4205 | 0.046 | 4 |
| Li6Mn2O5F2 (mp-767468) | 0.4028 | 0.076 | 4 |
| Li6Mn2O5F2 (mp-767601) | 0.3900 | 0.091 | 4 |
| Li6Fe2O5F2 (mp-777253) | 0.4257 | 0.095 | 4 |
| Cr3N4 (mp-1014365) | 0.6217 | 0.160 | 2 |
| Cr3Se4 (mp-27840) | 0.5981 | 0.000 | 2 |
| Cr3S4 (mp-964) | 0.6068 | 0.019 | 2 |
| Cr3S4 (mp-849071) | 0.5728 | 0.000 | 2 |
| Ni5O6 (mp-782702) | 0.6404 | 0.051 | 2 |
| CaNiO2 (mvc-5566) | 0.5068 | 0.180 | 3 |
| Li4Mn5O10 (mp-763777) | 0.5189 | 0.055 | 3 |
| Li2Cr3O6 (mp-762482) | 0.4973 | 0.081 | 3 |
| Li2(FeO2)3 (mp-763692) | 0.4931 | 0.051 | 3 |
| Li8Cr2O9 (mp-770861) | 0.5079 | 0.076 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: S Ag Ho_3 |
Final Energy/Atom-5.2443 eV |
Corrected Energy-178.4318 eV
-178.4318 eV = -167.8164 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)