material

Hg

ID:

mp-569289

DOI:

10.17188/1275021


Tags: 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
NM
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

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:
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)
12 9 9 0 0 0
9 12 9 0 0 0
9 9 12 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
228.9 -96.3 -96.3 0 0 0
-96.3 223.3 -95.1 0 0 0
-96.3 -95.1 223.3 0 0 0
0 0 0 206.8 0 0
0 0 0 0 209.4 0
0 0 0 0 0 209.4
Shear Modulus GV
4 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
1.69
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaSb2Au (mp-675224) 0.6669 0.263 3
LiFeAs (mp-1008927) 0.6308 0.296 3
Al2Os (mp-7188) 0.3192 0.000 2
EuPb (mp-20394) 0.1983 0.000 2
HoHg2 (mp-1063224) 0.1962 0.070 2
LaAs (mp-20494) 0.0262 0.370 2
CaZn3 (mp-1094784) 0.2069 0.121 2
Rb (mp-639755) 0.0348 0.016 1
Pr (mp-568938) 0.0682 0.086 1
Sc (mp-1056366) 0.0814 0.110 1
Pr (mp-1056311) 0.2260 0.086 1
Ca (mp-1078638) 0.1389 0.019 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: Hg
Final Energy/Atom
-0.2961 eV
Corrected Energy
-0.2961 eV
Uncorrected energy = -0.2961 eV Corrected energy = -0.2961 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43558
Submitted by
User remarks:
  • Mercury - beta

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)