material
Ta4AgS8
ID:
mp-677597
DOI:
10.17188/1283372
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-1.377 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density6.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa4AgS8 |
Band Gap0.000 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Electronic Structure
Band Structure and Density of States
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.4 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 273.6 |
| AlN (mp-661) | <1 0 0> | <0 1 -1> | 251.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 234.5 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 195.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 195.5 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 121.9 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.6 |
| GaN (mp-804) | <1 0 1> | <0 1 -1> | 251.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.4 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 277.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 273.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 243.8 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.3 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 117.3 |
| KCl (mp-23193) | <1 0 0> | <1 1 -1> | 121.9 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 273.6 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 273.2 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 312.7 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 312.7 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 156.4 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.5 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 273.6 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 273.6 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 117.3 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 273.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 195.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.5 |
| BN (mp-984) | <1 1 0> | <0 1 -1> | 167.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 195.5 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.3 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 117.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 273.6 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 195.5 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 195.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 195.5 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 289.4 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 195.5 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 117.3 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 117.3 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.7 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 195.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 156.4 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 195.5 |
| TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 78.2 |
| GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 251.0 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 117.3 |
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 |
|---|---|---|---|
| Nb4CrS8 (mp-5306) | 0.7025 | 0.006 | 3 |
| Ta4MnS8 (mp-3581) | 0.6711 | 0.039 | 3 |
| Ta3PbS6 (mp-20784) | 0.7194 | 0.000 | 3 |
| Na2Ti3Cl8 (mp-569978) | 0.6771 | 0.003 | 3 |
| Mn(NbS2)4 (mp-3669) | 0.6708 | 0.022 | 3 |
| Nb25S48 (mp-684620) | 0.6416 | 0.000 | 2 |
| Ta27S50 (mp-530018) | 0.5600 | 0.000 | 2 |
| ReN2 (mp-1077299) | 0.6808 | 0.101 | 2 |
| Nb3S5 (mp-32983) | 0.5921 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Ag S |
Final Energy/Atom-7.3811 eV |
Corrected Energy-202.5250 eV
-202.5250 eV = -191.9097 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)