material

HgS

ID:

mp-634

DOI:

10.17188/1279380


Tags: Mercury sulfide - alpha Mercury sulfide - HP High pressure experimental phase Cinnabar Mercury sulfide

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
-0.456 eV

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

Energy Above Hull / Atom
0.008 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
6.97 g/cm3

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

Decomposes To
HgS
Band Gap
1.707 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
P3121 [152]
Hall
P 31 2"
Point Group
32
Crystal System
trigonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 177.4
AlN (mp-661) <0 0 1> <0 0 1> 163.7
AlN (mp-661) <1 0 0> <1 0 0> 78.0
AlN (mp-661) <1 0 1> <1 0 0> 273.2
AlN (mp-661) <1 1 1> <0 0 1> 313.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 218.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 54.6
GaAs (mp-2534) <1 1 0> <1 1 0> 135.2
GaAs (mp-2534) <1 1 1> <0 0 1> 54.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 259.3
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 273.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 218.3
GaN (mp-804) <1 0 0> <1 0 0> 156.1
GaN (mp-804) <1 0 1> <0 0 1> 204.7
AlN (mp-661) <1 1 0> <1 0 0> 273.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 259.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 273.2
SiO2 (mp-6930) <1 0 1> <1 0 1> 248.0
SiO2 (mp-6930) <1 1 0> <0 0 1> 245.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 156.1
GaAs (mp-2534) <1 0 0> <0 0 1> 163.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 313.8
GaN (mp-804) <0 0 1> <0 0 1> 122.8
GaN (mp-804) <1 1 0> <1 1 0> 270.4
DyScO3 (mp-31120) <0 0 1> <1 0 1> 330.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 218.3
DyScO3 (mp-31120) <1 0 0> <1 0 0> 234.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 312.2
InAs (mp-20305) <1 0 0> <0 0 1> 341.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 202.8
KCl (mp-23193) <1 1 1> <0 0 1> 218.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 54.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 259.3
CdS (mp-672) <0 0 1> <0 0 1> 177.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 270.4
CdS (mp-672) <1 0 0> <1 1 0> 202.8
CdS (mp-672) <1 0 1> <1 0 0> 195.1
CdS (mp-672) <1 1 0> <1 1 0> 202.8
LiF (mp-1138) <1 0 0> <0 0 1> 81.9
LiF (mp-1138) <1 1 0> <1 0 0> 117.1
LiF (mp-1138) <1 1 1> <0 0 1> 259.3
InAs (mp-20305) <1 1 1> <0 0 1> 259.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 163.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 135.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 81.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 67.6
Te2W (mp-22693) <0 0 1> <0 0 1> 177.4
GaSe (mp-1943) <0 0 1> <0 0 1> 163.7
Te2W (mp-22693) <0 1 0> <1 1 1> 206.9
Te2W (mp-22693) <0 1 1> <0 0 1> 177.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 2 4 -3 0 0
2 14 4 3 0 0
4 4 29 0 0 0
-3 3 0 10 0 0
0 0 0 0 10 -3
0 0 0 0 -3 6
Compliance Tensor Sij (10-12Pa-1)
84.1 -17.5 -8.1 33.1 0 0
-17.5 84.1 -8.1 -33.1 0 0
-8.1 -8.1 36.3 0 0 0
33.1 -33.1 0 125.7 0 0
0 0 0 0 125.7 66.3
0 0 0 0 66.3 203.2
Shear Modulus GV
8 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
1.49
Poisson's Ratio
0.14

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.13724 0.13725 0.00000 0.00000 0.00000 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.13725
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.19409 C/m2
Crystallographic Direction vmax
-1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.81 -0.00 0.00
-0.00 5.81 0.00
0.00 0.00 7.90
Dielectric Tensor εij (total)
10.71 -0.00 0.00
-0.00 10.71 0.00
0.00 0.00 14.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.12
Polycrystalline dielectric constant εpoly
(total)
2.12
Refractive Index n
1.46
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsLiICl (mp-1002080) 0.4179 0.267 4
CsNaICl (mp-1021431) 0.5097 0.146 4
KLiICl (mp-1021327) 0.4996 0.148 4
Li2MnO2F (mp-765081) 0.6510 0.082 4
Li2FeO2F (mp-780532) 0.7343 0.089 4
AgI (mp-568927) 0.7432 0.105 2
CuTe (mp-623012) 0.3679 0.109 2
WN (mvc-15387) 0.7222 0.203 2
TlSbSe2 (mp-37710) 0.5092 0.309 3
LiMnO2 (mp-18767) 0.3910 0.004 3
LiMnO2 (mp-565348) 0.4145 0.002 3
LiFeO2 (mp-763300) 0.5616 0.020 3
LiMnO2 (mp-775236) 0.5462 0.001 3
P (mp-7245) 0.6661 0.089 1
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: S Hg
Final Energy/Atom
-2.3402 eV
Corrected Energy
-16.0316 eV
-16.0316 eV = -14.0412 eV (uncorrected energy) - 1.9904 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81923
  • 56475
  • 31129
Submitted by
User remarks:
  • High pressure experimental phase
  • Mercury sulfide - HP

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)