material
Nb25S48
ID:
mp-684620
DOI:
10.17188/1283934
Final Magnetic Moment0.092 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.474 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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
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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) | 0.6632 | 0.000 | 3 |
| Ta4AgS8 (mp-677597) | 0.6416 | 0.000 | 3 |
| Tb10B2Br15 (mp-29846) | 0.6623 | 0.000 | 3 |
| Ta4MnS8 (mp-3581) | 0.6657 | 0.000 | 3 |
| Mn(NbS2)4 (mp-3669) | 0.6542 | 0.000 | 3 |
| Ti7S12 (mp-673657) | 0.7067 | 0.000 | 2 |
| Ti13S24 (mp-684731) | 0.6314 | 0.001 | 2 |
| Ta27S50 (mp-530018) | 0.1565 | 0.000 | 2 |
| Nb3S5 (mp-32983) | 0.4601 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv S |
Final Energy/Atom-7.2158 eV |
Corrected Energy-558.6020 eV
-558.6020 eV = -526.7559 eV (uncorrected energy) - 31.8461 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)