material
NaHg2
ID:
mp-11466
DOI:
10.17188/1187857
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 / Atom-0.236 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. |
Density8.97 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 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) | <0 0 1> | <1 0 1> | 233.7 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 211.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 164.1 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 156.8 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 271.6 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 139.4 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 343.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 164.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 262.9 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 313.6 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 164.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 117.2 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.3 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.3 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 146.1 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 116.8 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 209.1 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 87.1 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 156.8 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 191.7 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 281.3 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 191.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 271.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 328.2 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 332.0 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 191.7 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 301.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 87.6 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 321.3 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 321.3 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 204.5 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 271.6 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 262.9 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 313.6 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 164.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 117.2 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 271.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 191.7 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 261.3 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 331.0 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 114.6 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 241.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 211.0 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 261.3 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 211.0 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 191.7 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 261.3 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 241.4 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SiNi2 (mp-507) | 0.0969 | 0.051 | 2 |
| CeCd2 (mp-866189) | 0.0524 | 0.000 | 2 |
| Mg2Ge (mp-1018794) | 0.0030 | 0.157 | 2 |
| ZrTi2 (mp-1008568) | 0.1302 | 0.035 | 2 |
| Li2Pd (mp-728) | 0.0466 | 0.000 | 2 |
| TiAlAu (mp-16481) | 0.0462 | 0.000 | 3 |
| LiSnAu (mp-11977) | 0.0273 | 0.000 | 3 |
| MnNiGe (mp-583202) | 0.0514 | 0.324 | 3 |
| MnNiGe (mp-21090) | 0.0482 | 0.035 | 3 |
| MnGaPt (mp-569151) | 0.0932 | 0.000 | 3 |
| Ti (mp-72) | 0.3990 | 0.000 | 1 |
| Hf (mp-1009460) | 0.4148 | 0.041 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Hg |
Final Energy/Atom-0.8760 eV |
Corrected Energy-2.6280 eV
-2.6280 eV = -2.6280 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 104327
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)