material
RhPb2
ID:
mp-321
DOI:
10.17188/1206104
Final Magnetic Moment-0.000 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 / Atom-0.082 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. |
Density12.46 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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> | 232.1 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 161.9 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 283.3 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 283.3 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 202.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 232.1 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 161.9 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 283.3 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 283.3 |
| KCl (mp-23193) | <1 1 1> | <1 0 0> | 283.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 278.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 246.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 139.3 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 323.8 |
| CdS (mp-672) | <1 0 1> | <1 1 1> | 221.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 202.4 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 121.4 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 121.4 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 232.1 |
| Te2W (mp-22693) | <1 0 0> | <1 1 1> | 294.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 323.8 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 286.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 232.1 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 171.7 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 121.4 |
| BN (mp-984) | <1 0 1> | <1 1 1> | 221.1 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 229.0 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 221.1 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 323.8 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 232.1 |
| SiC (mp-7631) | <1 0 1> | <1 0 0> | 283.3 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 123.2 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 92.8 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 323.8 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 323.8 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 232.1 |
| C (mp-66) | <1 1 1> | <1 0 0> | 161.9 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 242.9 |
| GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 57.2 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 283.3 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 185.7 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 202.4 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 232.1 |
| GaP (mp-2490) | <1 1 1> | <1 0 0> | 161.9 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 202.4 |
| TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 57.2 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 121.4 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 139.3 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 46.4 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Zr2Co (mp-628) | 0.1213 | 0.000 | 2 |
| Co2B (mp-493) | 0.1144 | 0.027 | 2 |
| Tl2Pd (mp-570896) | 0.1034 | 0.000 | 2 |
| Zr2Rh (mp-571664) | 0.0561 | 0.000 | 2 |
| CoSn2 (mp-20155) | 0.1320 | 0.015 | 2 |
| Ta4FeP (mp-22444) | 0.3702 | 0.036 | 3 |
| Nb4CoSi (mp-10003) | 0.5178 | 0.005 | 3 |
| Zr4CuP (mp-581733) | 0.5494 | 0.057 | 3 |
| Nb4FeSi (mp-22312) | 0.4957 | 0.044 | 3 |
| Nb4CoP (mp-21447) | 0.4987 | 0.043 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv Pb_d |
Final Energy/Atom-4.9988 eV |
Corrected Energy-29.9926 eV
-29.9926 eV = -29.9926 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 105608
- 102802
- 648419
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)