material

Ag2HgI4

ID:

mp-570256

DOI:

10.17188/1275606


Tags: Disilver tetraiodomercurate

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
-0.300 eV

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

Energy Above Hull / Atom
0.002 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
5.47 g/cm3

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

Decomposes To
Ag2HgI4
Band Gap
1.099 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
P42m [111]
Hall
P 4 2
Point Group
42m
Crystal System
tetragonal

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]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.004 296.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.004 296.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.004 296.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.004 296.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.004 222.5
Cu (mp-30) <1 0 0> <1 0 0> 0.007 170.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.007 241.4
BN (mp-984) <1 0 1> <1 1 1> 0.008 222.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.011 213.4
C (mp-66) <1 1 0> <1 0 0> 0.011 341.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.011 74.2
Al (mp-134) <1 0 0> <1 0 0> 0.011 213.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.013 74.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.014 74.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.014 341.5
Cu (mp-30) <1 1 1> <1 1 1> 0.014 296.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.017 296.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.017 341.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.018 298.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.020 222.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.024 42.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.024 60.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.024 213.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.024 301.8
GaN (mp-804) <0 0 1> <1 1 0> 0.025 181.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.027 301.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.027 170.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.027 241.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.028 241.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.031 213.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.031 181.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.037 222.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.040 341.5
Ag (mp-124) <1 0 0> <1 0 0> 0.041 85.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.041 42.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.042 213.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.042 213.4
AlN (mp-661) <1 1 0> <1 0 1> 0.043 242.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.048 181.1
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.048 301.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.051 213.4
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.056 256.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.056 213.4
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.057 148.4
Si (mp-149) <1 1 1> <1 0 0> 0.058 256.1
Mg (mp-153) <0 0 1> <1 0 0> 0.058 213.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.062 341.5
C (mp-66) <1 0 0> <1 0 0> 0.065 213.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.066 128.0
BN (mp-984) <1 0 0> <1 0 0> 0.066 256.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 12 12 0 0 0
12 18 11 0 0 0
12 11 18 0 0 0
0 0 0 7 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
123.2 -50.5 -50.5 0 0 0
-50.5 106.8 -31.8 0 0 0
-50.5 -31.8 106.8 0 0 0
0 0 0 153.7 0 0
0 0 0 0 113.1 0
0 0 0 0 0 113.1
Shear Modulus GV
6 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
1.17
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.16737 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.16737 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.20626
Piezoelectric Modulus ‖eijmax
0.10412 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.32 0.00 0.00
0.00 5.32 0.00
0.00 0.00 5.62
Dielectric Tensor εij (total)
8.94 0.00 0.00
0.00 8.94 0.00
0.00 0.00 10.07
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.42
Polycrystalline dielectric constant εpoly
(total)
9.32
Refractive Index n
2.33
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Ag Hg I
Final Energy/Atom
-2.0209 eV
Corrected Energy
-14.1462 eV
-14.1462 eV = -14.1462 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30264

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)