material

HgI2

ID:

mp-23192

DOI:

10.17188/1199312

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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

Material Details

Final Magnetic Moment
-0.001 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.315 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
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
1.328 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

Band Structure

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

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%)

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:
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 -6.9 0 0 0
8 49.9 -6.9 0 0 0
-6.9 -6.9 164.8 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: I Hg
Final Energy/Atom
-1.4294 eV
Corrected Energy
-8.5762 eV
-8.5762 eV = -8.5762 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 22241
  • 68262
  • 22401
  • 150345
  • 181575
  • 241170
  • 241171
  • 241172
  • 241173
  • 241174
  • 241175
  • 36312
  • 67069

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)