material

Hg2AsF6

ID:

mp-540925

DOI:

10.17188/1264869


Tags: High pressure experimental phase Tetramercury bis(hexafluoroarsenate)

Material Details

Final Magnetic Moment
-0.006 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
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 ↑ ↓

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]
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 8.2
-9 17.7 -0.6 0 401 0
0 0 0 8.2 0 172.4
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
1.47
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
As(IF3)2 (mp-558244) 0.5404 0.000 3
BaSb2F12 (mp-861962) 0.5214 0.004 3
SbXeF9 (mp-27238) 0.5414 0.000 3
Li6I3N (mp-675488) 0.4534 0.017 3
Sb(IF3)2 (mp-28431) 0.4387 0.000 3
As2HPbF13 (mp-758957) 0.6045 0.000 4
SbSNF6 (mp-683956) 0.4857 0.096 4
SbXeOF9 (mp-572284) 0.5515 0.092 4
AsS(IF3)2 (mp-557628) 0.4988 0.000 4
AsSe(ClF2)3 (mp-554706) 0.6068 0.000 4
Ti6O (mp-882) 0.7441 0.011 2
PbF3 (mp-20652) 0.7459 0.000 2
UF6 (mp-672341) 0.7037 0.009 2
Ti6O (mp-554098) 0.7337 0.000 2
SbF4 (mp-556425) 0.6097 0.000 2
Sb2Te3MoC4(OF3)4 (mp-579505) 0.7259 0.304 6
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 As F
Final Energy/Atom
-3.5819 eV
Corrected Energy
-128.9492 eV
-128.9492 eV = -128.9492 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35412
Submitted by
User remarks:
  • High pressure experimental phase
  • Tetramercury bis(hexafluoroarsenate)

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)