material

Hg2AsF6

ID:

mp-540925

DOI:

10.17188/1264869


Tags: Tetramercury bis(hexafluoroarsenate)

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
-2.050 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
5.81 g/cm3

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

Decomposes To
Stable
Band Gap
0.738 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
C (mp-66) <1 1 0> <0 0 1> 0.000 198.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.001 132.4
AlN (mp-661) <0 0 1> <0 0 1> 0.001 331.0
ZnO (mp-2133) <1 0 0> <0 1 0> 0.001 227.3
Au (mp-81) <1 1 1> <1 0 0> 0.007 121.0
Au (mp-81) <1 0 0> <1 0 1> 0.008 140.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.009 331.0
GaN (mp-804) <0 0 1> <0 0 1> 0.011 198.6
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.011 331.0
Au (mp-81) <1 1 0> <0 0 1> 0.012 198.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.012 264.8
InP (mp-20351) <1 1 0> <0 0 1> 0.012 198.6
CsI (mp-614603) <1 1 0> <0 0 1> 0.016 264.8
Ag (mp-124) <1 1 1> <1 0 0> 0.017 121.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.018 132.4
C (mp-48) <0 0 1> <0 1 0> 0.019 340.9
Ag (mp-124) <1 0 0> <1 0 1> 0.019 140.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.020 132.4
InP (mp-20351) <1 0 0> <1 0 1> 0.021 140.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.021 331.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.025 132.4
BN (mp-984) <1 0 1> <0 1 0> 0.025 284.1
Ag (mp-124) <1 1 0> <0 0 1> 0.027 198.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.028 264.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.028 132.4
Mg (mp-153) <1 1 0> <0 0 1> 0.028 264.8
BN (mp-984) <0 0 1> <0 1 0> 0.029 284.1
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.030 140.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.030 132.4
GaN (mp-804) <1 1 1> <0 1 0> 0.030 340.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.031 331.0
Si (mp-149) <1 0 0> <0 0 1> 0.031 331.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.032 198.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.032 132.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.033 331.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.033 121.0
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.034 140.0
AlN (mp-661) <1 0 1> <0 0 1> 0.036 264.8
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.036 198.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.039 331.0
C (mp-48) <1 0 1> <0 0 1> 0.045 264.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.046 331.0
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.049 331.0
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.049 133.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.053 242.1
ZnO (mp-2133) <1 1 1> <0 1 0> 0.053 340.9
AlN (mp-661) <1 1 0> <0 0 1> 0.054 331.0
Mg (mp-153) <0 0 1> <0 0 1> 0.054 331.0
Mg (mp-153) <1 1 1> <0 1 0> 0.056 340.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.061 331.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 15 9 0 0 0
15 18 10 0 -0 0
9 10 23 0 -0 0
0 0 0 6 0 -0
0 -0 -0 0 3 0
0 0 0 -0 0 6
Compliance Tensor Sij (10-12Pa-1)
42.9 -37 0.2 0 -9 0
-37 107.1 -33.2 0 17.7 0
0.2 -33.2 57.5 0 -0.6 0
0 0 0 174.4 0 7.8
-9 17.7 -0.6 0 401 0
0 0 0 7.8 0 169.2
Shear Modulus GV
6 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
1.48
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Hg As F
Final Energy/Atom
-3.5822 eV
Corrected Energy
-128.9579 eV
-128.9579 eV = -128.9579 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35412

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)