material

HgSe

ID:

mp-820

DOI:

10.17188/1282139


Tags: Mercury selenide Tiemannite

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
-0.210 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
7.52 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.001 157.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.002 272.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 272.7
Mg (mp-153) <0 0 1> <1 1 1> 0.002 272.7
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.003 204.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.003 39.4
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.003 272.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.004 55.7
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.004 68.2
Cu (mp-30) <1 1 0> <1 1 0> 0.005 55.7
Cu (mp-30) <1 1 1> <1 1 1> 0.005 68.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.006 354.3
C (mp-48) <0 0 1> <1 1 1> 0.012 68.2
Au (mp-81) <1 0 0> <1 0 0> 0.013 157.5
Au (mp-81) <1 1 0> <1 1 0> 0.014 222.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.015 68.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.016 68.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.018 354.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.018 314.9
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.021 272.7
ZnO (mp-2133) <1 0 1> <1 1 0> 0.021 278.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.023 196.8
GaN (mp-804) <0 0 1> <1 0 0> 0.024 314.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.025 354.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.034 334.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.042 314.9
Ni (mp-23) <1 1 0> <1 1 0> 0.046 334.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.047 196.8
Ag (mp-124) <1 0 0> <1 0 0> 0.047 157.5
SiC (mp-7631) <0 0 1> <1 1 0> 0.050 167.0
Ag (mp-124) <1 1 0> <1 1 0> 0.051 222.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.052 167.0
Te2W (mp-22693) <1 0 0> <1 0 0> 0.057 196.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.057 314.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.058 222.7
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.063 222.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.063 204.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.066 354.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.070 167.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.072 204.6
Te2W (mp-22693) <0 0 1> <1 1 0> 0.074 111.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.076 236.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.076 204.6
Si (mp-149) <1 1 0> <1 1 0> 0.076 167.0
Si (mp-149) <1 1 1> <1 1 1> 0.078 204.6
Mg (mp-153) <1 0 0> <1 1 0> 0.080 167.0
InP (mp-20351) <1 0 0> <1 0 0> 0.082 314.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.084 314.9
C (mp-66) <1 0 0> <1 0 0> 0.086 314.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.095 39.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
50 37 37 0 0 0
37 50 37 0 0 0
37 37 50 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
54.5 -23.2 -23.2 0 0 0
-23.2 54.5 -23.2 0 0 0
-23.2 -23.2 54.5 0 0 0
0 0 0 46.7 0 0
0 0 0 0 46.7 0
0 0 0 0 0 46.7
Shear Modulus GV
15 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
1.95
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Se Hg
Final Energy/Atom
-2.1064 eV
Corrected Energy
-4.2128 eV
-4.2128 eV = -4.2128 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639200
  • 639201
  • 639195
  • 31087
  • 639203
  • 639189
  • 639191
  • 639192
  • 639194
  • 24175
  • 639196

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)