material
Hg
ID:
mp-10861
DOI:
10.17188/1187406
Final Magnetic Moment0.000 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 / Atom0.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density11.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHg |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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) | <1 1 0> | <1 1 0> | 126.8 |
| AlN (mp-661) | <0 0 1> | <1 0 1> | 162.1 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 290.4 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 54.9 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 237.8 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.8 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 240.9 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.8 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 73.2 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 227.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 214.2 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 219.5 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 91.5 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 253.5 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 274.4 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 274.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 347.6 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 18.3 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 158.4 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 158.4 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 146.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 187.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 54.9 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 274.4 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 146.4 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 311.0 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 126.8 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 183.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 128.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 91.5 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.5 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 165.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 183.0 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 285.2 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 347.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 311.0 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 187.4 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 274.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 95.1 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 240.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 91.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 26.8 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 253.5 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 237.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 107.1 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 290.4 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 164.7 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 311.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| U2Ti (mp-1709) | 0.0638 | 0.000 | 2 |
| NbAu2 (mp-1606) | 0.0553 | 0.000 | 2 |
| Ti2Sn (mp-30875) | 0.0267 | 0.000 | 2 |
| In2Bi (mp-571172) | 0.0540 | 0.051 | 2 |
| NiS2 (mp-849075) | 0.0640 | 1.100 | 2 |
| USnPd (mp-20762) | 0.0616 | 0.000 | 3 |
| SrSbAu (mp-11815) | 0.0735 | 0.315 | 3 |
| MnSiNi (mp-567353) | 0.0772 | 0.237 | 3 |
| SrAgSb (mp-11217) | 0.0654 | 0.210 | 3 |
| MnCoSn (mp-1024996) | 0.0099 | 0.546 | 3 |
| Ti (mp-72) | 0.4216 | 0.000 | 1 |
| Hf (mp-1009460) | 0.4057 | 0.041 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points50 |
U Values-- |
PseudopotentialsVASP PAW: Hg |
Final Energy/Atom-0.3006 eV |
Corrected Energy-0.9018 eV
-0.9018 eV = -0.9018 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 56897
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)