material
NbF3
ID:
mp-1795
DOI:
10.17188/1192793
Final Magnetic Moment2.000 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-2.957 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbF5 + Nb2F5 |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 1 0> | 174.2 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 224.0 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 121.9 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 224.0 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 199.1 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 158.4 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 213.4 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 158.4 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 273.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 158.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 224.0 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 213.4 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 174.2 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 264.0 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 174.2 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 224.0 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 281.6 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 91.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 224.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 273.8 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 158.4 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 224.0 |
| KCl (mp-23193) | <1 1 1> | <1 1 1> | 213.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.6 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.8 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 158.4 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 224.0 |
| InAs (mp-20305) | <1 1 1> | <1 1 1> | 274.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 158.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 273.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 140.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 199.1 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 316.8 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 123.2 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 88.0 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 193.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 17.6 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 24.9 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 30.5 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 199.1 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 323.5 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 174.2 |
| Te2W (mp-22693) | <1 1 0> | <1 1 0> | 224.0 |
| YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 152.4 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 228.8 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 264.0 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 264.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 88.0 |
| TePb (mp-19717) | <1 1 1> | <1 1 1> | 213.4 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 193.6 |
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 |
|---|---|---|---|
| AlF3 (mp-8039) | 0.0000 | 0.001 | 2 |
| TaF3 (mp-8338) | 0.0000 | 0.443 | 2 |
| C3N (mp-1014214) | 0.0000 | 4.356 | 2 |
| Cu3N (mp-1933) | 0.0000 | 0.189 | 2 |
| Na3N (mp-2639) | 0.0000 | 0.265 | 2 |
| ZrFeF6 (mp-554971) | 0.0029 | 0.135 | 3 |
| ZrTiF6 (mp-16548) | 0.0187 | 0.018 | 3 |
| HfTiF6 (mp-37737) | 0.0201 | 0.883 | 3 |
| ZrCoF6 (mp-555491) | 0.0008 | 0.103 | 3 |
| ZrZnF6 (mp-1025509) | 0.0041 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: F Nb_pv |
Final Energy/Atom-6.5511 eV |
Corrected Energy-26.2046 eV
-26.2046 eV = -26.2046 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 25596
- 60246
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)