material
NpAsS
ID:
mp-15691
DOI:
10.17188/1191323
Final Magnetic Moment7.400 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-1.326 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. |
Density9.40 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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 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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.6 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 222.4 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.6 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 253.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 74.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 238.8 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 283.1 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 133.5 |
| AlN (mp-661) | <1 1 1> | <1 1 1> | 140.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.8 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.8 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 251.6 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 133.5 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 94.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 74.6 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 174.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 44.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 164.2 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 243.7 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 208.9 |
| GaN (mp-804) | <1 1 1> | <1 1 1> | 328.4 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 278.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 133.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 283.1 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 238.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 194.0 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 174.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 44.5 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 94.4 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 223.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.9 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 133.5 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 222.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 93.8 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 266.9 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 69.6 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 133.5 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 94.4 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 133.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 94.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 223.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 343.2 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 314.6 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 298.5 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 266.9 |
| LiF (mp-1138) | <1 1 1> | <1 0 1> | 243.7 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 220.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| PaAs2 (mp-11106) | 0.3268 | 0.000 | 2 |
| UAs2 (mp-1657) | 0.2460 | 0.000 | 2 |
| ThAs2 (mp-7097) | 0.2721 | 0.000 | 2 |
| UP2 (mp-413) | 0.2567 | 0.002 | 2 |
| NpAs2 (mp-19867) | 0.2280 | 0.000 | 2 |
| UAsS (mp-4374) | 0.0207 | 0.000 | 3 |
| UGeS (mp-20913) | 0.2274 | 0.000 | 3 |
| USbSe (mp-9937) | 0.1671 | 0.000 | 3 |
| USiS (mp-754474) | 0.1899 | 0.053 | 3 |
| CeAsS (mp-5908) | 0.2072 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: S As Np |
Final Energy/Atom-8.3479 eV |
Corrected Energy-51.4142 eV
-51.4142 eV = -50.0872 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 44036
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)