material
NdFe2
ID:
mp-1207
DOI:
10.17188/1188548
Final Magnetic Moment7.602 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 / Atom0.080 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density8.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe + Nd |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 277.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 288.0 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 235.1 |
| AlN (mp-661) | <0 0 1> | <1 1 0> | 235.1 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 235.1 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 277.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 277.1 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 235.1 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 288.0 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 313.5 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 166.3 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 235.1 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 288.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 313.5 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 156.7 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 235.1 |
| KCl (mp-23193) | <1 1 1> | <1 1 1> | 288.0 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 156.7 |
| InAs (mp-20305) | <1 1 1> | <1 0 0> | 332.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 277.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 277.1 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 277.1 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 156.7 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 221.7 |
| Te2W (mp-22693) | <1 1 0> | <1 1 0> | 235.1 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 55.4 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 235.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 221.7 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 332.5 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 221.7 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 235.1 |
| TePb (mp-19717) | <1 1 1> | <1 1 1> | 288.0 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 288.0 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 221.7 |
| GaSe (mp-1943) | <1 0 1> | <1 0 0> | 277.1 |
| GaSe (mp-1943) | <1 1 0> | <1 1 0> | 235.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 96.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 277.1 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 277.1 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 277.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 313.5 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 277.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 235.1 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 221.7 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 235.1 |
| CdTe (mp-406) | <1 1 1> | <1 1 1> | 288.0 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 166.3 |
| SiC (mp-7631) | <1 0 0> | <1 1 0> | 313.5 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 96.0 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 288.0 |
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 |
|---|---|---|---|
| YbFe2 (mp-1665) | 0.0000 | 0.092 | 2 |
| YbCo2 (mp-281) | 0.0000 | 0.000 | 2 |
| LuAl2 (mp-1234) | 0.0000 | 0.000 | 2 |
| YIr2 (mp-2762) | 0.0000 | 0.000 | 2 |
| SmAl2 (mp-2358) | 0.0000 | 0.000 | 2 |
| ScNi4Sn (mp-11808) | 0.0013 | 0.000 | 3 |
| ZrInNi4 (mp-637771) | 0.0009 | 0.005 | 3 |
| ScInCu4 (mp-13240) | 0.0046 | 0.000 | 3 |
| YbNi4Au (mp-1024977) | 0.0002 | 0.040 | 3 |
| TmInCu4 (mp-1024957) | 0.0015 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Nd_3 |
Final Energy/Atom-7.1495 eV |
Corrected Energy-42.8968 eV
-42.8968 eV = -42.8968 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 603434
- 103548
- 632845
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)