material
Sm3Rh2
ID:
mp-17391
DOI:
10.17188/1192482
Final Magnetic Moment0.047 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-0.681 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. |
Density8.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 201.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.4 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 147.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 161.6 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.4 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 268.5 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 201.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 201.4 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 201.4 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.5 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 268.5 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 268.5 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 268.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 67.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 201.4 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 201.4 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 67.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 201.4 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 201.4 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 201.4 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 201.4 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 201.4 |
| C (mp-66) | <1 1 0> | <0 0 1> | 268.5 |
| C (mp-66) | <1 1 1> | <0 0 1> | 67.1 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 201.4 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 268.5 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 67.1 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 67.1 |
| MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 268.5 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 268.5 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 201.4 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 268.5 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 268.5 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 67.1 |
| WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 67.1 |
| WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 268.5 |
| WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 268.5 |
| ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 201.4 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 67.1 |
| CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 268.5 |
| SiC (mp-8062) | <1 1 0> | <1 0 1> | 161.6 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 268.5 |
| GaSb (mp-1156) | <1 1 0> | <0 0 1> | 268.5 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 67.1 |
| Cu (mp-30) | <1 1 1> | <0 0 1> | 67.1 |
| CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 201.4 |
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 |
|---|---|---|---|
| Pr2Sc3Si4 (mp-568831) | 0.6335 | 0.000 | 3 |
| Tb2Ti3Si4 (mp-510083) | 0.6571 | 0.000 | 3 |
| Hf4NbGe4 (mp-571038) | 0.6394 | 0.021 | 3 |
| Sc2Re3Si4 (mp-16794) | 0.6509 | 0.000 | 3 |
| Ce2Sc3Si4 (mp-505512) | 0.5853 | 0.000 | 3 |
| Ca3Pt2 (mp-984698) | 0.1978 | 0.000 | 2 |
| Sr3Ag2 (mp-30357) | 0.5059 | 0.000 | 2 |
| Sr3Au2 (mp-30421) | 0.2852 | 0.000 | 2 |
| Ho5Si4 (mp-542829) | 0.5629 | 0.021 | 2 |
| Er3Ni2 (mp-540546) | 0.5252 | 0.003 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Rh_pv |
Final Energy/Atom-6.4468 eV |
Corrected Energy-96.7027 eV
-96.7027 eV = -96.7027 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 1101
Submitted by
User remarks:
- Rhodium samarium (2/3)
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)