material

Hg

ID:

mp-569289

DOI:

10.17188/1275021

Warnings: [?]
  1. Volume change > 20.0%

Tags: Mercury cyanide Mercury - beta

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
0.008 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
10.79 g/cm3

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

Decomposes To
Hg
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
CdSe (mp-2691) <1 0 0> <0 0 1> 0.000 154.2
Mg (mp-153) <1 1 1> <1 0 1> 0.000 90.9
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.000 208.9
KCl (mp-23193) <1 1 1> <1 0 0> 0.000 283.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.000 283.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.000 137.1
GaP (mp-2490) <1 0 0> <1 0 1> 0.001 90.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.001 154.2
GaTe (mp-542812) <1 0 0> <1 0 0> 0.001 44.8
Ni (mp-23) <1 1 1> <1 1 1> 0.002 299.0
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.002 54.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.002 194.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.002 154.2
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.003 283.5
AlN (mp-661) <0 0 1> <1 0 0> 0.003 59.7
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.003 90.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.003 59.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.003 154.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.004 154.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.004 223.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.004 222.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.004 85.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.004 137.1
CdS (mp-672) <1 1 0> <1 0 0> 0.005 149.2
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.005 204.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.005 147.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.006 154.2
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.006 223.8
LaF3 (mp-905) <1 0 1> <1 0 0> 0.007 208.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.007 154.2
GaN (mp-804) <1 0 0> <1 0 0> 0.008 134.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.008 164.1
GaN (mp-804) <1 1 1> <1 0 1> 0.008 90.9
C (mp-48) <0 0 1> <1 1 1> 0.009 190.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.009 134.3
Ag (mp-124) <1 0 0> <0 0 1> 0.010 17.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.010 85.7
Cu (mp-30) <1 1 0> <1 0 0> 0.011 74.6
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.011 45.4
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.011 181.8
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.011 168.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 1> 0.012 249.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.013 257.0
LaF3 (mp-905) <1 1 1> <1 0 1> 0.013 204.5
SiC (mp-7631) <1 0 1> <1 1 0> 0.013 189.9
WS2 (mp-224) <1 1 1> <1 0 1> 0.013 159.0
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.013 104.4
AlN (mp-661) <1 1 0> <1 0 1> 0.013 136.3
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.014 205.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.014 257.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
10 7 7 0 0 0
7 11 8 0 0 0
7 8 11 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
228.5 -90.3 -90.3 0 0 0
-90.3 212.3 -87 0 0 0
-90.3 -87 212.3 0 0 0
0 0 0 227.2 0 0
0 0 0 0 235.7 0
0 0 0 0 0 235.7
Shear Modulus GV
3 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
1.22
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
330
U Values
--
Pseudopotentials
VASP PAW: Hg
Final Energy/Atom
-0.2962 eV
Corrected Energy
-0.2962 eV
-0.2962 eV = -0.2962 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31091
  • 43558

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)