material

HgI

ID:

mp-22859

DOI:

10.17188/1199024


Tags: Dimercury(I) diiodide Moschelite Dimercury(I) iodide Mercury(I) iodide High pressure experimental phase

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.258 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
6.84 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.651 eV

In 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.

Space Group

Hermann Mauguin
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TePb (mp-19717) <1 0 0> <0 0 1> 0.000 215.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 242.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.001 350.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.001 242.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.001 107.8
Mg (mp-153) <1 1 1> <0 0 1> 0.002 242.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.003 350.2
C (mp-66) <1 0 0> <0 0 1> 0.005 215.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.005 350.2
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.006 134.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.007 242.5
C (mp-48) <1 0 1> <1 1 0> 0.007 260.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.007 134.7
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.008 215.5
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.008 215.5
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.010 215.5
BN (mp-984) <0 0 1> <0 0 1> 0.011 242.5
GaN (mp-804) <1 0 0> <1 0 1> 0.011 67.0
Si (mp-149) <1 0 0> <0 0 1> 0.014 242.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.014 323.3
Mg (mp-153) <1 1 0> <1 0 1> 0.014 200.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.014 107.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.015 242.5
Ge (mp-32) <1 0 0> <0 0 1> 0.015 134.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.015 215.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.016 350.2
BN (mp-984) <1 1 1> <1 0 0> 0.017 306.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.018 26.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.019 350.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.019 107.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.020 215.5
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.021 296.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.022 350.2
CdS (mp-672) <0 0 1> <0 0 1> 0.024 296.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.025 350.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.025 134.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.026 350.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.026 53.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.028 242.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.029 215.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.030 188.6
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.031 67.0
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.032 323.3
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.033 306.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.033 215.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.034 134.7
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.034 272.3
Cu (mp-30) <1 1 1> <0 0 1> 0.036 134.7
Au (mp-81) <1 1 1> <0 0 1> 0.036 215.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.037 183.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
8 5 4 0 0 0
5 8 4 0 0 0
4 4 81 -0 0 0
0 0 -0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
202.5 -119.5 -4 0 0 0
-119.5 202.5 -4 0 0 0
-4 -4 12.8 0 0 0
0 0 0 1409 0 0
0 0 0 0 1409 0
0 0 0 0 0 202
Shear Modulus GV
7 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
21.85
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaMnO2 (mp-775114) 0.7399 0.102 3
LiAgF2 (mp-753751) 0.6622 0.082 3
CsMg6SiO8 (mp-1030871) 0.6908 0.755 4
HgBr (mp-23177) 0.1745 0.000 2
HgCl (mp-22897) 0.3881 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: I Hg
Final Energy/Atom
-1.1695 eV
Corrected Energy
-4.6778 eV
-4.6778 eV = -4.6778 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36197
  • 36189
  • 262368
  • 157981
Submitted by
User remarks:
  • High pressure experimental phase
  • Moschelite
  • Mercury(I) iodide

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)