material

HgS

ID:

mp-1123

DOI:

10.17188/1187653


Tags: Mercury sulfide (1/1) Metacinnabar Mercury sulfide - beta 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
Unknown
Formation Energy / Atom
-0.464 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
7.13 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.000 153.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 36.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.001 51.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.001 62.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 144.4
GaN (mp-804) <0 0 1> <1 1 1> 0.005 62.5
Cu (mp-30) <1 1 0> <1 1 0> 0.006 204.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 72.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.007 36.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.008 51.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.013 216.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.018 216.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.022 306.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.024 252.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.024 324.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.024 252.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.028 288.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.031 288.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.035 72.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.038 102.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.043 288.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.067 324.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.067 250.0
ZnO (mp-2133) <1 0 0> <1 1 1> 0.073 312.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.075 144.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.078 62.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.079 62.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.080 204.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.082 250.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.099 360.9
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.099 252.6
Ag (mp-124) <1 1 1> <1 0 0> 0.100 180.4
Ni (mp-23) <1 0 0> <1 1 0> 0.101 255.2
Au (mp-81) <1 1 1> <1 0 0> 0.102 180.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.107 360.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.110 252.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.112 180.4
C (mp-66) <1 0 0> <1 0 0> 0.120 324.8
InP (mp-20351) <1 0 0> <1 0 0> 0.125 36.1
Al (mp-134) <1 0 0> <1 0 0> 0.129 144.4
InP (mp-20351) <1 1 0> <1 1 0> 0.134 51.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.137 324.8
InP (mp-20351) <1 1 1> <1 1 1> 0.138 62.5
Al (mp-134) <1 1 0> <1 1 0> 0.139 204.1
Al (mp-134) <1 1 1> <1 1 1> 0.142 250.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.147 288.7
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.152 204.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.160 153.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.164 360.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.167 36.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 44 44 0 0 0
44 60 44 0 0 0
44 44 60 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
44.7 -19 -19 0 0 0
-19 44.7 -19 0 0 0
-19 -19 44.7 0 0 0
0 0 0 41.3 0 0
0 0 0 0 41.3 0
0 0 0 0 0 41.3
Shear Modulus GV
18 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
1.69
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: S Hg
Final Energy/Atom
-2.3482 eV
Corrected Energy
-5.3599 eV
-5.3599 eV = -4.6964 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639169
  • 639164
  • 56207
  • 104340
  • 31066
  • 639163
  • 56476
  • 81917
  • 24094

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)