material
Gd2Ni17
ID:
mp-580102
DOI:
10.17188/1276752
Final Magnetic Moment7.533 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.189 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density9.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGdNi5 + Ni |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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
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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> | 178.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 238.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 59.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 332.1 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 265.6 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 265.6 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 265.6 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 66.4 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 230.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.5 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 132.8 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 265.6 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 265.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 332.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 132.8 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 332.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 230.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 332.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 66.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 230.1 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 66.4 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 230.1 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 297.6 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 265.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 66.4 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 332.1 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.6 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 178.6 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 238.1 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 199.2 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 238.1 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 267.5 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 265.6 |
| BN (mp-984) | <1 1 0> | <1 0 1> | 267.5 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 238.1 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 230.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 59.5 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 132.8 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 66.4 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 332.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 297.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 332.1 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 132.8 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 238.1 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 199.2 |
| SiC (mp-7631) | <0 0 1> | <1 0 1> | 267.5 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 230.1 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 199.2 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 178.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ce(Al5Ru)2 (mp-31364) | 0.7063 | 0.000 | 3 |
| Th(Al5Fe)2 (mp-568030) | 0.7105 | 0.000 | 3 |
| Ce2(Al5Ru)3 (mp-567554) | 0.7484 | 0.000 | 3 |
| Er2Ni17 (mp-30608) | 0.0769 | 0.025 | 2 |
| Tb2Ni17 (mp-569945) | 0.0253 | 0.006 | 2 |
| Nd2Ni17 (mp-570596) | 0.0886 | 0.028 | 2 |
| Tm2Ni17 (mp-11527) | 0.0960 | 0.004 | 2 |
| Th2Ni17 (mp-30810) | 0.0499 | 0.006 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Ni_pv |
Final Energy/Atom-6.8420 eV |
Corrected Energy-259.9961 eV
-259.9961 eV = -259.9961 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 636037
- 104094
- 636026
Submitted by
User remarks:
- Gadolinium nickel (2/17)
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)