material
RbHg2
ID:
mp-9827
DOI:
10.17188/1316440
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-0.268 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. |
Density7.08 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 70.5 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 52.8 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 289.5 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 187.1 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 46.8 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 211.1 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 52.8 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 327.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 233.8 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 233.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 211.1 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 211.1 |
| CdS (mp-672) | <1 0 0> | <0 1 1> | 141.0 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 253.2 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 280.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 233.8 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 327.3 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 253.2 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 327.3 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 211.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 316.6 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 199.1 |
| TePb (mp-19717) | <1 1 0> | <0 1 0> | 316.6 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 93.5 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.8 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 211.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 233.8 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 263.9 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 158.3 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.1 |
| MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 233.8 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 199.1 |
| Te2W (mp-22693) | <1 0 1> | <0 1 1> | 211.5 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 211.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 327.3 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 211.1 |
| CdTe (mp-406) | <1 1 0> | <0 1 0> | 316.6 |
| Ag (mp-124) | <1 1 1> | <1 1 0> | 298.6 |
| GaSe (mp-1943) | <1 0 0> | <1 0 1> | 193.0 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 327.3 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 327.3 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 233.8 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 298.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 52.8 |
| MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 211.1 |
| MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 233.8 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 289.5 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 233.8 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 280.6 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 233.8 |
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 |
|---|---|---|---|
| KHg2 (mp-30717) | 0.2501 | 0.000 | 2 |
| CaAu2 (mp-443) | 0.3272 | 0.000 | 2 |
| LaIn2 (mp-22282) | 0.3176 | 0.000 | 2 |
| CaAg2 (mp-13270) | 0.2375 | 0.000 | 2 |
| YbAg2 (mp-568559) | 0.2930 | 0.000 | 2 |
| HoSnPd (mp-11764) | 0.3826 | 0.000 | 3 |
| ScSiPt (mp-9225) | 0.3363 | 0.000 | 3 |
| ErNiSn (mp-622620) | 0.3607 | 0.000 | 3 |
| TbSbRh (mp-22115) | 0.3715 | 0.000 | 3 |
| DySnPd (mp-30618) | 0.3699 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points84 |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Hg |
Final Energy/Atom-0.7924 eV |
Corrected Energy-4.7543 eV
-4.7543 eV = -4.7543 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 408698
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)