material
TeS2(NCl)2
ID:
mp-556430
DOI:
10.17188/1269346
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-0.408 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.168 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTeS7Cl2 + TeCl4 + Te + N2 |
Band Gap2.036 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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 0> | <1 0 0> | 293.2 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 198.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 293.2 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 293.2 |
| NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 219.9 |
| SiC (mp-11714) | <1 0 0> | <1 0 0> | 293.2 |
| SiC (mp-11714) | <1 0 1> | <0 0 1> | 193.0 |
| Si (mp-149) | <1 1 0> | <1 0 0> | 293.2 |
| C (mp-48) | <1 0 0> | <1 0 0> | 293.2 |
| C (mp-48) | <1 0 1> | <1 0 0> | 293.2 |
| C (mp-48) | <1 1 0> | <1 0 0> | 293.2 |
| C (mp-48) | <1 1 1> | <1 0 0> | 293.2 |
| ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 157.3 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 146.6 |
| YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 193.0 |
| SiC (mp-8062) | <1 1 0> | <1 0 0> | 293.2 |
| CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 293.2 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 219.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 293.2 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 219.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 219.9 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 293.2 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 293.2 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 293.2 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 293.2 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 293.2 |
| SiC (mp-7631) | <1 0 0> | <1 0 0> | 146.6 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 219.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 193.0 |
| GaP (mp-2490) | <1 1 0> | <1 0 0> | 219.9 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 219.9 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 219.9 |
| CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 157.3 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 73.3 |
| MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 219.9 |
| ZnO (mp-2133) | <1 0 1> | <1 0 0> | 219.9 |
| SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 219.9 |
| LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 293.2 |
| CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 219.9 |
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 |
|---|---|---|---|
| KPO3 (mp-675976) | 0.5681 | 1.511 | 3 |
| Se2Br3N (mp-29123) | 0.5073 | 0.178 | 3 |
| Pb(SN)2 (mp-614185) | 0.5376 | 0.289 | 3 |
| Se2NCl3 (mp-571134) | 0.5579 | 0.180 | 3 |
| Pd(NCl)2 (mp-1069726) | 0.5728 | 1.233 | 3 |
| Se2S(NCl)2 (mp-559231) | 0.3400 | 0.208 | 4 |
| Se2SN2Cl (mp-628633) | 0.5660 | 0.246 | 4 |
| SeS2(NCl)2 (mp-561329) | 0.5142 | 0.186 | 4 |
| HSO3F (mp-643794) | 0.6161 | 0.577 | 4 |
| Se2S(NCl)2 (mp-653096) | 0.3467 | 0.217 | 4 |
| Tl2S5 (mp-30520) | 0.5548 | 0.000 | 2 |
| SeBr (mp-570589) | 0.6665 | 0.006 | 2 |
| SBr (mp-28099) | 0.6224 | 0.000 | 2 |
| Rb2S5 (mp-16911) | 0.6350 | 0.000 | 2 |
| K2S5 (mp-17146) | 0.5926 | 0.000 | 2 |
| TeSeS(NCl)2 (mp-23650) | 0.4709 | 0.199 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te S N Cl |
Final Energy/Atom-4.4800 eV |
Corrected Energy-130.7465 eV
-130.7465 eV = -125.4388 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 170631
Submitted by
User remarks:
- Dichlorotellurathiaselenadiazol
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)