material

HgI
ID:

mp-22859
DOI:

10.17188/1199024

Tags: Dimercury(I) diiodide Dimercury(I) iodide Moschelite Mercury(I) iodide

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
NM
Formation Energy / Atom
-0.257 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
1.886 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

Electronic Structure

Topological data for ICSD ID 36189 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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:
Visualize with ELATE
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)
202.6 -119.5 -4 0 0 0
-119.5 202.6 -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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.86 -0.00 -0.00
-0.00 4.86 0.00
-0.00 0.00 13.91
Dielectric Tensor εij (total)
51.38 -0.00 -0.00
-0.00 51.38 0.00
-0.00 0.00 18.60
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
7.88
Polycrystalline dielectric constant εpoly
(total)
40.45
Refractive Index n
2.81
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaMnO2 (mp-775114) 0.7399 0.113 3
LiAgF2 (mp-753751) 0.6622 0.107 3
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: Hg I
Final Energy/Atom
-1.1709 eV
Corrected Energy
-5.4416 eV
Uncorrected energy = -4.6836 eV Composition-based energy adjustment (-0.379 eV/atom x 2.0 atoms) = -0.7580 eV Corrected energy = -5.4416 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 36197
  • 36189
  • 262368
  • 157981
Submitted by
User remarks:
  • 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)