material
Ga17Rh10
ID:
mp-30665
DOI:
10.17188/1205037
Final Magnetic Moment0.002 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-0.608 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. |
Density8.82 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 MauguinP4c2 [116] |
HallP 4 2c |
Point Group42m |
Crystal Systemtetragonal |
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 276.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.6 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 242.0 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.2 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 311.2 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 207.4 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 276.6 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 172.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 345.7 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 276.6 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 242.0 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 172.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 172.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 172.9 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 242.0 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 311.2 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 345.7 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.6 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 242.0 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 276.6 |
| Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 242.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 311.2 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 276.6 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 311.2 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 138.3 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 172.9 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.9 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 172.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 34.6 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 172.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 69.1 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 311.2 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 242.0 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 311.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 242.0 |
| C (mp-66) | <1 0 0> | <0 0 1> | 311.2 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 276.6 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 242.0 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 172.9 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 207.4 |
| TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 242.0 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 311.2 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 172.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CeCu4Sn (mp-655580) | 0.5281 | 0.291 | 3 |
| CsMg6Ga (mp-1016475) | 0.6566 | 0.301 | 3 |
| Tl5Se2Cl (mp-28920) | 0.6086 | 0.000 | 3 |
| LaSmI4 (mp-570477) | 0.6576 | 0.113 | 3 |
| Mn2FeGe5 (mp-1094148) | 0.1683 | 0.000 | 3 |
| V17Ge31 (mp-680383) | 0.3647 | 0.000 | 2 |
| Cr11Ge19 (mp-579963) | 0.1375 | 0.028 | 2 |
| Zr11Sb18 (mp-542044) | 0.2826 | 0.007 | 2 |
| Si3Os2 (mp-16609) | 0.3406 | 0.030 | 2 |
| Mn3Ge5 (mp-1097859) | 0.1539 | 0.000 | 2 |
| Hg (mp-1077098) | 0.6486 | 0.020 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Rh_pv |
Final Energy/Atom-5.2326 eV |
Corrected Energy-565.1200 eV
-565.1200 eV = -565.1200 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 103949
Submitted by
User remarks:
- Gallium rhodium (17/10)
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)