material
Hg4I7
ID:
mp-568838
DOI:
10.17188/1274722
- Large change in b lattice parameter during relaxation.
- Large change in c lattice parameter during relaxation.
- Large change in volume during relaxation.
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 OrderingNon-magnetic |
Formation Energy / Atom-0.228 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgI2 + HgI |
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 MauguinP4m2 [115] |
HallP 4 2 |
Point Group42m |
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%)
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 0 0> | 125.3 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 313.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.3 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 250.5 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 250.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.5 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 62.6 |
| TePb (mp-19717) | <1 1 1> | <1 0 0> | 313.1 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 250.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 265.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 177.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 250.5 |
| CdTe (mp-406) | <1 0 0> | <1 1 0> | 88.6 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 62.6 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 110.0 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 313.1 |
| TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 177.1 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 110.0 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 313.1 |
| Mg (mp-153) | <1 0 1> | <1 1 0> | 265.7 |
| PbS (mp-21276) | <1 0 0> | <1 1 0> | 177.1 |
| InP (mp-20351) | <1 0 0> | <1 1 0> | 177.1 |
| InSb (mp-20012) | <1 0 0> | <1 1 0> | 88.6 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 62.6 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 125.3 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 313.1 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 110.0 |
| MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 313.1 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 110.0 |
| Si (mp-149) | <1 1 0> | <1 0 0> | 125.3 |
| Au (mp-81) | <1 1 0> | <1 1 0> | 265.7 |
| WS2 (mp-224) | <1 0 1> | <1 0 0> | 313.1 |
| WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 250.5 |
| ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 250.5 |
| ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 250.5 |
| SiC (mp-8062) | <1 0 0> | <1 0 0> | 187.9 |
| CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 313.1 |
| CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 313.1 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 220.1 |
| TiO2 (mp-390) | <1 0 0> | <1 0 1> | 110.0 |
| TiO2 (mp-390) | <1 1 0> | <1 0 0> | 250.5 |
| CsI (mp-614603) | <1 1 0> | <1 1 1> | 253.2 |
| MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 62.6 |
| ZnO (mp-2133) | <0 0 1> | <1 0 0> | 187.9 |
| ZnO (mp-2133) | <1 0 0> | <1 0 0> | 313.1 |
| ZnO (mp-2133) | <1 0 1> | <1 0 0> | 313.1 |
| SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 265.7 |
| Cu (mp-30) | <1 0 0> | <1 0 0> | 250.5 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 313.1 |
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 |
|---|---|---|---|
| Rb2AgSbS4 (mp-557540) | 0.7258 | 0.000 | 4 |
| K2Cu(PS3)3 (mp-559644) | 0.7429 | 0.000 | 4 |
| ZnI2 (mp-27161) | 0.5593 | 0.000 | 2 |
| GeS2 (mp-622213) | 0.4932 | 0.019 | 2 |
| GeS2 (mp-542613) | 0.5474 | 0.006 | 2 |
| GeS2 (mp-553973) | 0.4928 | 0.007 | 2 |
| CuS2 (mp-850099) | 0.5507 | 0.534 | 2 |
| KGaTe2 (mp-17965) | 0.5817 | 0.000 | 3 |
| TlInS2 (mp-865274) | 0.5908 | 0.000 | 3 |
| GaPS4 (mp-30979) | 0.5716 | 0.000 | 3 |
| K2B2S7 (mp-4351) | 0.5886 | 0.000 | 3 |
| KAlTe2 (mp-18347) | 0.5798 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points9 |
U Values-- |
PseudopotentialsVASP PAW: Hg I |
Final Energy/Atom-1.3054 eV |
Corrected Energy-14.3594 eV
-14.3594 eV = -14.3594 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 95272
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)