material

HgH6I3NO
ID:

mp-976118
DOI:

10.17188/1314977

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
Non-magnetic
Formation Energy / Atom
-0.718 eV

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

Energy Above Hull / Atom
0.018 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
4.20 g/cm3

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

Decomposes To
H4IN + HgI2 + H2O
Band Gap
1.444 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
Cc [9]
Hall
C 2yc
Point Group
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 261.5
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 261.5
AlN (mp-661) <1 0 0> <1 0 1> 140.9
AlN (mp-661) <1 0 1> <0 0 1> 107.9
BaF2 (mp-1029) <1 1 0> <1 0 0> 174.4
GaN (mp-804) <0 0 1> <0 0 1> 107.9
KCl (mp-23193) <1 1 0> <1 0 0> 174.4
DyScO3 (mp-31120) <0 1 1> <0 0 1> 107.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 107.9
CdS (mp-672) <1 0 0> <0 1 0> 202.5
YVO4 (mp-19133) <1 0 1> <1 0 1> 140.9
TePb (mp-19717) <1 0 0> <1 1 1> 173.5
TePb (mp-19717) <1 1 0> <1 0 0> 174.4
BN (mp-984) <0 0 1> <0 1 0> 202.5
BN (mp-984) <1 1 0> <1 1 0> 133.6
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 261.5
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 261.5
CdTe (mp-406) <1 0 0> <1 1 1> 173.5
CdTe (mp-406) <1 1 0> <1 0 0> 261.5
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 261.5
TiO2 (mp-2657) <0 0 1> <1 1 1> 173.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 174.4
GdScO3 (mp-5690) <0 1 1> <0 0 1> 107.9
GdScO3 (mp-5690) <1 1 1> <0 0 1> 215.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 107.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 107.9
InSb (mp-20012) <1 0 0> <1 1 1> 173.5
InSb (mp-20012) <1 1 0> <1 0 0> 261.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 107.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 107.9
CdWO4 (mp-19387) <1 1 1> <1 0 0> 261.5
TiO2 (mp-390) <0 0 1> <0 0 1> 215.8
TiO2 (mp-390) <1 0 0> <0 0 1> 107.9
TiO2 (mp-390) <1 1 0> <1 0 0> 261.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 87.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 107.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 261.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 107.9
Al2O3 (mp-1143) <1 0 1> <1 0 0> 261.5
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 261.5
Up to 50 entries displayed.
†minimal coincident interface area.

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

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaPH3O4 (mp-24170) 0.5962 0.000 4
UP3H7O8 (mp-703376) 0.6224 0.083 4
LiSb(PO3)4 (mp-759485) 0.5830 0.064 4
Li2Bi(PO3)5 (mp-759735) 0.5917 0.077 4
LiSb(PO3)4 (mp-761773) 0.6229 0.060 4
GaP2I9 (mp-29817) 0.6865 0.000 3
U2V2O11 (mp-505253) 0.6552 0.036 3
UPO5 (mp-505225) 0.6691 0.000 3
SrCrO4 (mp-603959) 0.6374 0.089 3
V2Bi4O11 (mp-690568) 0.6846 0.075 3
VH12N3O5F2 (mp-744736) 0.6118 0.231 5
Ag3H13SeN4O5 (mp-695941) 0.6094 0.168 5
LiH5S(NO2)2 (mp-504426) 0.5884 0.081 5
CaP3H10NO12 (mp-705854) 0.6089 0.054 5
KErHSe2O9 (mp-722310) 0.5305 0.007 5
KLiH4S2(NO3)2 (mp-699460) 0.6250 0.053 6
Rb2LiC3S3(OF)9 (mp-555189) 0.6579 0.123 6
SiBHC3NCl2 (mp-698440) 0.6702 0.910 6
FeGe4H24C8(S5N)2 (mp-736330) 0.7349 0.085 6
KLiPH2O4F (mp-690708) 0.6802 0.039 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Hg H I N O
Final Energy/Atom
-3.7580 eV
Corrected Energy
-91.5955 eV
-91.5955 eV = -90.1909 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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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)