material

Hg2H12C4I5N
ID:

mp-605752
DOI:

10.17188/1277470

Tags: High pressure experimental phase Tetramethylammonium pentaaiododimercurate(II)

Material Details

Final Magnetic Moment
-0.009 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
-0.314 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.076 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
3.76 g/cm3

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

Decomposes To
H4C + HgI2 + H4IN + C
Band Gap
1.755 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
Pbca [61]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic
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

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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.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Si(H3C)2 (mp-978595) 0.5659 0.055 3
H22C10O3 (mp-707910) 0.5967 0.076 3
Al(TeCl2)2 (mp-540628) 0.4993 0.000 3
Al(SeCl2)2 (mp-574529) 0.5736 0.000 3
BH6N (mp-675418) 0.5969 0.011 3
H6CIN (mp-997571) 0.5916 0.058 4
H8C2BrN (mp-758655) 0.6006 0.081 4
H8S2N2O5 (mp-706653) 0.5512 0.075 4
BH8CN (mp-567989) 0.5399 0.109 4
PH3CS3 (mp-559616) 0.5500 0.021 4
H34C19 (mp-866659) 0.4124 0.059 2
H34C19 (mp-30168) 0.4122 0.056 2
HgTe3H12C4N (mp-698518) 0.3262 0.101 5
ZnH16C4(Br2N)2 (mp-567794) 0.4192 0.056 5
CoH16C4(NCl2)2 (mp-568314) 0.3965 0.052 5
HgH24C8(I2N)2 (mp-605659) 0.2853 0.115 5
MnH16C4(Br2N)2 (mp-24824) 0.4175 0.058 5
BH11C4NClF4 (mp-559235) 0.5342 0.114 6
BH11C4BrNF4 (mp-554318) 0.5426 0.111 6
KSn2H36C12(Se2N)3 (mp-708999) 0.4451 0.088 6
CdSi3PH27C9Br2 (mp-604998) 0.6081 0.018 6
FeGe4H24C8(S5N)2 (mp-736330) 0.5426 0.085 6
SiPH18C6INCl (mp-738707) 0.7309 0.082 7
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Hg H C I N
Final Energy/Atom
-4.1448 eV
Corrected Energy
-795.8035 eV
-795.8035 eV = -795.8035 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 249145
Submitted by
User remarks:
  • High pressure experimental phase
  • Tetramethylammonium pentaaiododimercurate(II)

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)