material
Zr3Rh5
ID:
mp-2626
DOI:
10.17188/1201135
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-0.807 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. |
Density9.65 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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 1 1> | 175.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 310.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.6 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 307.2 |
| GaAs (mp-2534) | <1 1 1> | <0 1 1> | 175.0 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 186.5 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 262.5 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 295.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 307.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 175.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 98.4 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 262.5 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 310.8 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 230.4 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 307.2 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 307.2 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 175.0 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 87.5 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 248.7 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 184.7 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 87.5 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 153.6 |
| GaSe (mp-1943) | <1 0 0> | <1 1 0> | 196.9 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 246.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 186.5 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 124.3 |
| MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 262.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 230.4 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 296.4 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 296.4 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 307.2 |
| SiC (mp-7631) | <0 0 1> | <0 1 1> | 175.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 186.5 |
| LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 124.3 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 295.3 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 1 1> | 262.5 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 184.7 |
| MgO (mp-1265) | <1 1 0> | <0 1 1> | 262.5 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 123.2 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 307.9 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 230.4 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 1 1> | 262.5 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 307.2 |
| C (mp-66) | <1 0 0> | <0 1 0> | 307.9 |
| C (mp-66) | <1 1 0> | <0 1 0> | 307.9 |
| C (mp-66) | <1 1 1> | <0 1 0> | 307.9 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 307.2 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 153.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| BaLi2(MgGe)2 (mp-569396) | 0.7315 | 0.000 | 4 |
| BaLi2(MgSi)2 (mp-570771) | 0.7341 | 0.000 | 4 |
| Mg2Ga (mp-30650) | 0.4913 | 0.000 | 2 |
| DyAl (mp-433) | 0.5193 | 0.000 | 2 |
| TmAl (mp-16721) | 0.5313 | 0.000 | 2 |
| Re2Si (mp-669547) | 0.4831 | 0.310 | 2 |
| TbAl (mp-11225) | 0.5187 | 0.000 | 2 |
| HfSnRh (mp-2960) | 0.5322 | 0.000 | 3 |
| ZrSnRh (mp-4667) | 0.5436 | 0.000 | 3 |
| HfGaPd (mp-20381) | 0.5337 | 0.000 | 3 |
| ScSnPd (mp-17092) | 0.5152 | 0.000 | 3 |
| HfGaPt (mp-571609) | 0.5511 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Rh_pv |
Final Energy/Atom-8.6065 eV |
Corrected Energy-137.7044 eV
-137.7044 eV = -137.7044 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 63105
- 62932
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)