material

HgI2

ID:

mp-23173

DOI:

10.17188/1199293

Warnings: [?]
  1. Large change in volume during relaxation.

Tags: High pressure experimental phase Mercury 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
Non-magnetic
Formation Energy / Atom
-0.294 eV

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

Energy Above Hull / Atom
0.022 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
5.17 g/cm3

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

Decomposes To
HgI2
Band Gap
2.318 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 203.0
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.002 86.4
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.003 86.4
GaN (mp-804) <1 0 1> <0 0 1> 0.003 284.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.004 162.4
C (mp-48) <0 0 1> <0 0 1> 0.006 284.2
SiC (mp-11714) <1 1 0> <0 0 1> 0.006 162.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.007 121.8
SiC (mp-7631) <1 1 0> <0 0 1> 0.007 81.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.007 162.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.007 162.4
Mg (mp-153) <1 0 0> <0 1 0> 0.007 152.6
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.008 86.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.008 243.6
GaSb (mp-1156) <1 1 0> <0 0 1> 0.008 162.4
ZnO (mp-2133) <1 0 0> <0 1 1> 0.008 86.4
SiC (mp-7631) <1 0 0> <1 1 1> 0.008 139.9
SiC (mp-8062) <1 1 0> <0 0 1> 0.008 81.2
C (mp-66) <1 1 0> <0 0 1> 0.009 162.4
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.009 139.9
TiO2 (mp-390) <0 0 1> <0 1 1> 0.009 86.4
Al (mp-134) <1 0 0> <0 1 1> 0.009 259.2
AlN (mp-661) <1 0 0> <1 1 1> 0.009 139.9
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.009 259.2
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.009 259.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.009 162.4
Cu (mp-30) <1 0 0> <0 1 1> 0.010 259.2
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.010 162.4
NaCl (mp-22862) <1 0 0> <0 1 1> 0.010 259.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.011 243.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.011 162.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.011 162.4
Mg (mp-153) <1 0 1> <0 0 1> 0.012 284.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.014 284.2
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.015 259.2
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.016 259.2
C (mp-66) <1 0 0> <0 0 1> 0.016 324.7
Ag (mp-124) <1 0 0> <0 0 1> 0.017 324.7
Mg (mp-153) <1 1 0> <0 1 1> 0.017 86.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.018 284.2
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.018 220.1
GaAs (mp-2534) <1 0 0> <0 1 1> 0.019 259.2
C (mp-48) <1 0 0> <1 1 0> 0.020 133.9
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.021 259.2
SiC (mp-7631) <1 0 1> <1 0 1> 0.021 234.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.023 324.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.023 162.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.024 203.0
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.024 117.3
Au (mp-81) <1 0 0> <0 0 1> 0.025 324.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
8 2 2 0 0 0
2 5 2 0 0 0
2 2 3 0 0 0
0 0 0 1 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
153.5 -8 -123 0 0 0
-8 246.2 -134.1 0 0 0
-123 -134.1 537.8 0 0 0
0 0 0 1072.5 0 0
0 0 0 0 297.7 0
0 0 0 0 0 399.9
Shear Modulus GV
2 GPa
Bulk Modulus KV
3 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
2.23
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01692
-0.01692 0.08206 0.01403 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.01403 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.08495 C/m2
Crystallographic Direction vmax
0.00000
-1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.69 0.00 -0.00
0.00 4.18 0.00
-0.00 0.00 4.13
Dielectric Tensor εij (total)
11.79 0.00 -0.00
0.00 4.92 0.00
-0.00 0.00 10.85
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.33
Polycrystalline dielectric constant εpoly
(total)
1.33
Refractive Index n
1.15
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al(HO)3 (mp-985293) 0.6611 0.024 3
W(OF)2 (mp-765254) 0.6381 0.000 3
HgIBr (mp-570172) 0.2006 0.011 3
Fe(BrN)2 (mp-1079633) 0.6532 1.246 3
Mo(BrO)2 (mp-1080460) 0.6059 0.036 3
CdC2(SN)2 (mp-540903) 0.7371 0.180 4
YbO2 (mp-864801) 0.7403 0.202 2
HgBr (mp-23177) 0.7382 0.000 2
HgBr2 (mp-23292) 0.2048 0.000 2
HgCl (mp-22897) 0.6220 0.000 2
MoO3 (mp-18856) 0.7173 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
-1.4077 eV
Corrected Energy
-8.4462 eV
-8.4462 eV = -8.4462 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 412988
  • 22242
Submitted by
User remarks:
  • High pressure experimental phase
  • Mercury 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)