material
NpB2
ID:
mp-1083
DOI:
10.17188/1187383
Final Magnetic Moment1.218 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-0.401 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. |
Density13.42 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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.
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 208.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 72.2 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 120.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 8.0 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 60.7 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 88.2 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 80.2 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 136.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 145.7 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.4 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 97.1 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 230.7 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 276.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 279.3 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.2 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 104.2 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 84.1 |
| GaN (mp-804) | <1 0 1> | <1 1 1> | 135.1 |
| GaN (mp-804) | <1 1 0> | <1 1 1> | 90.0 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 267.2 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 133.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 160.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 170.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 279.3 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 157.6 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 291.0 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.7 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.2 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 255.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 218.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 160.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 230.7 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 273.4 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 194.3 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 203.7 |
| InAs (mp-20305) | <1 0 0> | <1 1 1> | 112.5 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.4 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 200.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 97.1 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 224.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 48.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 133.6 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 194.3 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 48.6 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.5 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 104.2 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 200.5 |
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 |
|---|---|---|---|
| AgB2 (mp-12062) | 0.1673 | 0.524 | 2 |
| PuB2 (mp-580) | 0.2398 | 0.039 | 2 |
| YbB2 (mp-10145) | 0.2602 | 0.142 | 2 |
| UB2 (mp-1514) | 0.0408 | 0.000 | 2 |
| SrB2 (mp-1008755) | 0.0839 | 0.532 | 2 |
| KZnAs (mp-7421) | 0.4484 | 0.000 | 3 |
| KZnAs (mp-15687) | 0.3799 | 0.008 | 3 |
| KZnP (mp-7437) | 0.2912 | 0.000 | 3 |
| LiBC (mp-9244) | 0.1476 | 0.000 | 3 |
| BaAlSi (mp-13149) | 0.5282 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points40 |
U Values-- |
PseudopotentialsVASP PAW: B Np |
Final Energy/Atom-9.1673 eV |
Corrected Energy-27.5018 eV
-27.5018 eV = -27.5018 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 44537
- 615106
- 615108
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)