material
AsS4N4F5
ID:
mp-559296
DOI:
10.17188/1270768
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 OrderingNon-magnetic |
Formation Energy / Atom-1.099 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.124 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS2N + N2 + As(S2F3)2 + As2S3 |
Band Gap1.712 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 1 1> | 78.9 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 216.6 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 197.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 263.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 66.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 329.8 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 259.9 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 303.2 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 303.2 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 263.9 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 303.2 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 216.6 |
| AlN (mp-661) | <0 0 1> | <1 1 -1> | 102.3 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 216.6 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 259.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 329.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 66.0 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 90.4 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 278.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 66.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 90.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 329.8 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 216.6 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 180.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 346.6 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 216.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 90.4 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 329.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 128.4 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 216.6 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 329.8 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 315.7 |
| Ag (mp-124) | <1 0 0> | <1 0 -1> | 278.0 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 90.4 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 303.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 66.0 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 92.7 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 329.8 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 256.7 |
| BN (mp-984) | <0 0 1> | <0 1 1> | 157.8 |
| BN (mp-984) | <1 0 1> | <1 1 0> | 100.3 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 303.2 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 197.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 86.6 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 263.9 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 173.3 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 173.3 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 259.9 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 90.4 |
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 |
|---|---|---|---|
| SeS4N3Cl5 (mp-572707) | 0.6720 | 0.111 | 4 |
| SbS4N4Cl5 (mp-554153) | 0.6834 | 0.171 | 4 |
| Te2S4(NCl3)3 (mp-669465) | 0.6747 | 0.074 | 4 |
| WS2(NCl)3 (mp-555688) | 0.7078 | 0.116 | 4 |
| AsS4N4F5 (mp-558254) | 0.5651 | 0.124 | 4 |
| LiVF6 (mp-765122) | 0.6936 | 0.024 | 3 |
| SbSe2S(NF3)2 (mp-557904) | 0.6864 | 0.075 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: As S N F |
Final Energy/Atom-5.2012 eV |
Corrected Energy-150.9419 eV
-150.9419 eV = -145.6342 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 14083
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)