material
HgCl
ID:
mp-22897
DOI:
10.17188/1199062
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-0.839 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. |
Density6.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.724 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/mmm [139] |
Hall-I 4 2 |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 292.8 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 287.0 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 224.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 112.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 292.8 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 337.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 337.9 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 180.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 180.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 224.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 202.7 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 292.8 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 264.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 202.7 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 264.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 224.0 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 234.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 292.8 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 337.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 202.7 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 224.0 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 224.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 287.0 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 270.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 180.2 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 292.8 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 224.0 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 224.0 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 149.3 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 202.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 225.3 |
| LiF (mp-1138) | <1 1 0> | <1 1 1> | 234.0 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 234.0 |
| Te2W (mp-22693) | <0 0 1> | <1 1 1> | 156.0 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.8 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 211.2 |
| TePb (mp-19717) | <1 1 0> | <1 1 1> | 312.0 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 202.7 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.1 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 225.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 225.3 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 90.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 337.9 |
| Ag (mp-124) | <1 1 1> | <1 1 1> | 234.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 360.4 |
| GaSe (mp-1943) | <0 0 1> | <1 1 0> | 74.7 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 112.6 |
| BN (mp-984) | <1 1 1> | <1 1 1> | 312.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 316.8 |
| BN (mp-984) | <1 1 0> | <1 1 1> | 312.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Li3Y(NiO3)2 (mp-776649) | 0.7381 | 0.078 | 4 |
| Li3Ni2SbO6 (mp-771666) | 0.7437 | 0.073 | 4 |
| Li3Co2SbO6 (mp-775107) | 0.6777 | 0.119 | 4 |
| HgI (mp-22859) | 0.2872 | 0.000 | 2 |
| HgBr (mp-23177) | 0.1991 | 0.000 | 2 |
| LiMoO2 (mp-35899) | 0.6151 | 0.038 | 3 |
| Na2ZrO3 (mp-990440) | 0.7442 | 0.000 | 3 |
| Na3BiO4 (mp-27345) | 0.7109 | 0.000 | 3 |
| LiMoO2 (mp-690493) | 0.6559 | 0.038 | 3 |
| Li4CuF5 (mp-752773) | 0.6219 | 0.104 | 3 |
| Te (mp-570459) | 0.7239 | 0.041 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points104 |
U Values-- |
PseudopotentialsVASP PAW: Cl Hg |
Final Energy/Atom-1.6175 eV |
Corrected Energy-6.4701 eV
-6.4701 eV = -6.4701 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 23720
- 36195
- 157979
- 31173
- 65441
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)