material
Sm3Gd
ID:
mp-1005895
DOI:
10.17188/1314953
Final Magnetic Moment7.711 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.022 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density7.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm + Gd |
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
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] |
|---|---|---|---|
| C (mp-48) | <0 0 1> | <0 0 1> | 320.8 |
| C (mp-48) | <1 0 0> | <1 0 0> | 171.2 |
| C (mp-48) | <1 0 1> | <1 0 0> | 256.8 |
| C (mp-48) | <1 1 0> | <1 1 0> | 296.6 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 137.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 214.0 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 214.0 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 296.6 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 171.2 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 342.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.8 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 222.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 299.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 188.1 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 256.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 320.8 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 222.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 128.4 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 171.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 229.1 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 222.4 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 171.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 342.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 342.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 320.8 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 171.2 |
| InP (mp-20351) | <1 1 0> | <1 1 0> | 148.3 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 183.3 |
| Te2W (mp-22693) | <0 0 1> | <1 1 1> | 87.2 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 299.6 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.1 |
| CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 148.3 |
| CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 320.8 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 214.0 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 42.8 |
| CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 313.5 |
| CdWO4 (mp-19387) | <1 1 1> | <1 1 1> | 261.5 |
| TePb (mp-19717) | <1 0 0> | <1 0 1> | 313.5 |
| TePb (mp-19717) | <1 1 1> | <1 0 0> | 299.6 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 188.1 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 229.1 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 229.1 |
| Ni (mp-23) | <1 1 0> | <1 0 1> | 313.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 320.8 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 299.6 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 137.5 |
| BN (mp-984) | <1 0 0> | <1 1 0> | 296.6 |
| BN (mp-984) | <1 0 1> | <1 0 1> | 313.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 45.8 |
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 |
|---|---|---|---|
| Cr8Ni50Mo15W2 (mp-767372) | 0.2410 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.1398 | 0.065 | 4 |
| CrFeCoNi (mp-1096923) | 0.3633 | 0.193 | 4 |
| CuAg3 (mp-984351) | 0.0101 | 0.086 | 2 |
| VPd3 (mp-979980) | 0.0153 | 0.000 | 2 |
| SiAu3 (mp-972868) | 0.0125 | 0.166 | 2 |
| NaDy3 (mp-976829) | 0.0204 | 0.304 | 2 |
| RuAu3 (mp-974365) | 0.0148 | 0.390 | 2 |
| Xe (mp-570510) | 0.0664 | 0.000 | 1 |
| Gd (mp-155) | 0.0663 | 0.000 | 1 |
| Li (mp-10173) | 0.0666 | 0.003 | 1 |
| Gd (mp-910209) | 0.0663 | 0.000 | 1 |
| Zr (mp-131) | 0.0663 | 0.000 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Gd |
Final Energy/Atom-7.0360 eV |
Corrected Energy-56.2880 eV
-56.2880 eV = -56.2880 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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)