material

HgS
ID:

mp-634
DOI:

10.17188/1279380

Tags: Mercury sulfide - HP Cinnabar Mercury sulfide - alpha

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
Unknown
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 ↑ ↓

  • 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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 68.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.001 272.9
Cu (mp-30) <1 1 1> <0 0 1> 0.001 68.2
Ag (mp-124) <1 1 1> <0 0 1> 0.001 119.4
C (mp-48) <0 0 1> <0 0 1> 0.002 68.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 68.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 17.1
Bi2Te3 (mp-34202) <1 0 1> <1 0 1> 0.002 139.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.004 255.8
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.005 300.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.007 272.9
Au (mp-81) <1 1 1> <0 0 1> 0.007 119.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.008 221.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.008 346.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.008 272.9
Cu (mp-30) <1 0 0> <0 0 1> 0.009 272.9
BN (mp-984) <1 0 0> <0 0 1> 0.009 136.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.010 51.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.011 221.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.011 272.9
Si (mp-149) <1 1 1> <0 0 1> 0.011 51.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.011 259.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.011 255.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.012 51.2
Mg (mp-153) <1 0 1> <0 0 1> 0.014 324.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.015 255.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.015 324.0
Si (mp-149) <1 0 0> <0 0 1> 0.016 324.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.016 68.2
MgO (mp-1265) <1 0 0> <1 1 1> 0.017 307.6
TiO2 (mp-390) <1 0 0> <1 1 0> 0.017 75.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.018 68.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.018 68.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.018 272.9
GaN (mp-804) <1 1 1> <1 0 0> 0.019 303.1
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.019 259.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.019 216.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.020 150.0
CdSe (mp-2691) <1 1 0> <0 0 1> 0.021 272.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.021 358.1
GaSb (mp-1156) <1 1 0> <0 0 1> 0.021 272.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.021 324.0
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.021 272.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.022 255.8
PbSe (mp-2201) <1 1 0> <0 0 1> 0.022 272.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.022 68.2
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.022 136.4
C (mp-66) <1 0 0> <0 0 1> 0.023 272.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.023 272.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.023 307.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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)
85.7 -19 -8.3 34 0 0
-19 85.7 -8.3 -34 0 0
-8.3 -8.3 36.4 0 0 0
34 -34 0 126.1 0 0
0 0 0 0 126.1 68
0 0 0 0 68 209.5
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
1.55
Poisson's Ratio
0.15

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HgO (mp-556859) 0.3883 0.001 2
HgSe (mp-1018722) 0.3057 0.037 2
HgO (mp-1224) 0.3557 0.000 2
HgO (mp-7826) 0.2538 0.001 2
HgS (mp-9252) 0.0185 0.008 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
35
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
Submitted by
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)