material
Nd3Fe29
ID:
mp-13494
DOI:
10.17188/1189621
Final Magnetic Moment65.583 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 / Atom0.038 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density7.83 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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) | <1 0 0> | <1 0 0> | 270.6 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 270.6 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 129.2 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 232.1 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.7 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 270.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 270.6 |
| InAs (mp-20305) | <1 1 1> | <1 0 1> | 129.2 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 116.1 |
| LiF (mp-1138) | <1 1 1> | <1 0 1> | 258.4 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 180.4 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 270.6 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 270.6 |
| Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 250.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 202.9 |
| Al (mp-134) | <1 1 1> | <1 0 1> | 258.4 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 270.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 250.0 |
| GaN (mp-804) | <1 0 1> | <1 1 -1> | 154.2 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 129.2 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 270.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 129.2 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 232.1 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 232.1 |
| SiC (mp-7631) | <0 0 1> | <1 0 1> | 258.4 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 250.0 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 166.7 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 270.6 |
| PbS (mp-21276) | <1 1 0> | <1 0 1> | 258.4 |
| PbS (mp-21276) | <1 1 1> | <1 0 1> | 129.2 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 250.0 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 250.0 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 166.7 |
| Ni (mp-23) | <1 1 0> | <1 0 1> | 258.4 |
| Ni (mp-23) | <1 1 1> | <1 0 1> | 129.2 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 270.6 |
| PbSe (mp-2201) | <1 1 0> | <1 0 0> | 270.6 |
| PbSe (mp-2201) | <1 1 1> | <1 0 1> | 129.2 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 270.6 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 258.4 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 166.7 |
| SiC (mp-11714) | <0 0 1> | <1 0 1> | 258.4 |
| MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 258.4 |
| MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 258.4 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 250.0 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 270.6 |
| CdSe (mp-2691) | <1 1 0> | <1 0 0> | 270.6 |
| CdSe (mp-2691) | <1 1 1> | <1 0 1> | 129.2 |
| WS2 (mp-224) | <0 0 1> | <0 1 0> | 202.9 |
| C (mp-48) | <0 0 1> | <1 0 1> | 258.4 |
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 |
|---|---|---|---|
| Sr2Mg17 (mp-1116) | 0.4048 | 0.000 | 2 |
| Ba2Mg17 (mp-1813) | 0.4056 | 0.000 | 2 |
| Pu2Co17 (mp-568820) | 0.3865 | 0.048 | 2 |
| Y3Fe29 (mp-13412) | 0.1611 | 0.017 | 2 |
| Er2Fe17 (mp-1724) | 0.4068 | 0.021 | 2 |
| Ce(Al5Ru)2 (mp-31364) | 0.4445 | 0.000 | 3 |
| Yb(Al5Fe)2 (mp-12789) | 0.4781 | 0.000 | 3 |
| Ce2(Al5Ru)3 (mp-567554) | 0.4809 | 0.000 | 3 |
| U(Al5Fe)2 (mp-20548) | 0.4677 | 0.000 | 3 |
| Th(Al5Fe)2 (mp-568030) | 0.4976 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Nd_3 |
Final Energy/Atom-8.0769 eV |
Corrected Energy-258.4599 eV
-258.4599 eV = -258.4599 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 55560
- 55541
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)