material
NdF3
ID:
mp-18511
DOI:
10.17188/1193149
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-4.507 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. |
Density6.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.806 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 MauguinP63cm [185] |
HallP 6c 2 |
Point Group6mm |
Crystal Systemhexagonal |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 304.3 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.4 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 267.9 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 267.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 304.3 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 173.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 304.3 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 304.3 |
| InAs (mp-20305) | <1 0 0> | <1 1 1> | 298.0 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.4 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.9 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 309.4 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 178.6 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 260.8 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 206.2 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 198.6 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 154.7 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 347.8 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 217.4 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 217.4 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 202.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 206.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 206.2 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 51.6 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 304.3 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 269.8 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 347.8 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 347.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 134.9 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 206.2 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 304.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 43.5 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 217.4 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 217.4 |
| GaSe (mp-1943) | <0 0 1> | <1 0 1> | 202.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 304.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 154.7 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 309.4 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 206.2 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 206.2 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 198.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 202.3 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 304.3 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 257.8 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 267.9 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 173.9 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 304.3 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 217.4 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 130.4 |
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 |
|---|---|---|---|
| Ce2(SbPd3)3 (mp-18287) | 0.6629 | 0.002 | 3 |
| LaInNi2 (mp-21207) | 0.7023 | 0.000 | 3 |
| HoInCo2 (mp-1079173) | 0.7042 | 0.031 | 3 |
| NdInNi2 (mp-1079595) | 0.7039 | 0.000 | 3 |
| PrInNi2 (mp-1080775) | 0.7025 | 0.000 | 3 |
| Mg3Au (mp-17783) | 0.2255 | 0.000 | 2 |
| UF3 (mp-18299) | 0.1673 | 0.000 | 2 |
| Mg3Pt (mp-18707) | 0.2340 | 0.000 | 2 |
| Mg3Pd (mp-18712) | 0.2084 | 0.000 | 2 |
| LaF3 (mp-334) | 0.0747 | 0.001 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 F |
Final Energy/Atom-6.7642 eV |
Corrected Energy-162.3411 eV
-162.3411 eV = -162.3411 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 63049
Submitted by
User remarks:
- Neodymium trifluoride
- Fluocerite-(Nd)
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)