material

HgI2
ID:

mp-23192
DOI:

10.17188/1199312

Tags: High pressure experimental phase Mercury iodide - red phase Mercury diiodide Mercury iodide Mercury iodide - beta Dimercury tetraiodide Mercury iodide - red Coccinite

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
-0.313 eV

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

Energy Above Hull / Atom
0.001 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
5.32 g/cm3

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

Decomposes To
HgI2
Band Gap
1.853 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
P42/nmc [137]
Hall
P 4n 2n 1n
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 22241 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]
C (mp-66) <1 0 0> <0 0 1> 0.000 102.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.000 40.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.000 313.5
Al (mp-134) <1 0 0> <0 0 1> 0.001 81.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.001 163.5
GaN (mp-804) <0 0 1> <0 0 1> 0.002 143.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.003 250.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.003 183.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.003 265.7
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.004 273.0
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.004 273.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.005 81.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.006 306.5
SiC (mp-8062) <1 1 0> <1 1 1> 0.008 273.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.008 163.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.009 327.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.009 163.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.011 163.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.012 367.9
Mg (mp-153) <1 0 1> <0 0 1> 0.012 224.8
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.012 263.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.013 245.2
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.016 306.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.016 88.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.016 163.5
Mg (mp-153) <1 1 0> <1 0 0> 0.019 313.5
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.019 131.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.021 265.7
GaN (mp-804) <1 0 0> <0 0 1> 0.022 102.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.022 224.8
Si (mp-149) <1 0 0> <0 0 1> 0.022 265.7
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.023 273.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.023 163.5
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.025 306.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.025 306.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.026 265.7
CdS (mp-672) <1 1 0> <1 0 1> 0.026 197.8
AlN (mp-661) <0 0 1> <0 0 1> 0.026 102.2
TiO2 (mp-390) <1 0 0> <1 0 1> 0.026 263.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.026 143.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.026 143.1
C (mp-48) <0 0 1> <0 0 1> 0.027 183.9
YVO4 (mp-19133) <1 0 1> <1 1 1> 0.027 273.0
AlN (mp-661) <1 0 1> <0 0 1> 0.028 143.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.028 313.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.028 327.0
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.030 266.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.031 177.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.031 265.7
Ge (mp-32) <1 0 0> <0 0 1> 0.032 163.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
21 -3 1 0 0 0
-3 21 1 0 0 0
1 1 6 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
49.9 8 -6.8 0 0 0
8 49.9 -6.8 0 0 0
-6.8 -6.8 164.9 0 0 0
0 0 0 680.6 0 0
0 0 0 0 680.6 0
0 0 0 0 0 889.7
Shear Modulus GV
4 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
5.91
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.21 0.00 0.00
0.00 5.21 0.00
0.00 0.00 4.12
Dielectric Tensor εij (total)
16.41 0.00 0.00
0.00 16.41 0.00
0.00 0.00 4.74
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.85
Polycrystalline dielectric constant εpoly
(total)
12.52
Refractive Index n
2.20
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InPS4 (mp-20790) 0.5644 0.000 3
K2B2S7 (mp-4351) 0.5693 0.000 3
GaCuI4 (mp-29403) 0.5551 0.000 3
AlCuCl4 (mp-28020) 0.5737 0.000 3
GaCuCl4 (mp-29362) 0.5425 0.000 3
HgI2 (mp-567471) 0.2910 0.005 2
HgI2 (mp-568742) 0.2791 0.002 2
HgI2 (mp-583213) 0.3251 0.000 2
GeS2 (mp-1071032) 0.2736 0.052 2
AgI2 (mp-33154) 0.2780 0.137 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
-1.4301 eV
Corrected Energy
-10.0968 eV
Uncorrected energy = -8.5808 eV Composition-based energy adjustment (-0.379 eV/atom x 4.0 atoms) = -1.5160 eV Corrected energy = -10.0968 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 241173
  • 68262
  • 67069
  • 36312
  • 150345
  • 22401
  • 181575
  • 241171
  • 241174
  • 183274
  • 22241
  • 241175
  • 241172
  • 241170
Submitted by
User remarks:
  • Dimercury tetraiodide

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)