material

Ag2HgI4

ID:

mp-23485

DOI:

10.17188/1199539


Tags: Disilver tetraiodomercurate - beta Disilver mercury iodide - beta Silver tetraiodomercurate - beta

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
-0.302 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
5.46 g/cm3

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

Decomposes To
Stable
Band Gap
1.221 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
I4 [82]
Hall
I 4
Point Group
4
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]
Cu (mp-30) <1 0 0> <0 0 1> 0.004 170.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 299.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.005 121.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.006 243.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.007 341.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.007 243.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.008 213.6
Al (mp-134) <1 0 0> <0 0 1> 0.009 213.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.009 341.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.014 42.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.018 170.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.020 213.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.021 213.6
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.021 288.2
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.023 243.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.025 121.7
Ag (mp-124) <1 0 0> <0 0 1> 0.028 85.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.029 42.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.029 341.8
AlN (mp-661) <1 1 0> <1 1 0> 0.032 243.3
LaF3 (mp-905) <1 0 0> <0 0 1> 0.035 213.6
C (mp-66) <1 1 0> <0 0 1> 0.043 341.8
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.044 96.1
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.045 96.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.046 341.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.046 213.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.046 299.0
C (mp-66) <1 0 0> <0 0 1> 0.048 213.6
Au (mp-81) <1 0 0> <0 0 1> 0.056 85.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.058 341.8
GaN (mp-804) <0 0 1> <0 0 1> 0.058 213.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.060 213.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.060 213.6
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.061 192.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.062 121.7
BN (mp-984) <0 0 1> <0 0 1> 0.064 213.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.064 341.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.065 341.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.069 288.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.069 256.3
Si (mp-149) <1 1 1> <0 0 1> 0.071 256.3
Ni (mp-23) <1 0 0> <0 0 1> 0.071 213.6
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.072 121.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.075 341.8
Mg (mp-153) <0 0 1> <0 0 1> 0.076 213.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.078 213.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.082 128.2
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.085 243.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.087 121.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.093 213.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 11 8 -0 -0 0
11 16 8 0 0 -0
8 8 13 -0 -0 -0
-0 0 -0 7 -0 0
-0 0 -0 -0 7 -0
0 -0 -0 0 -0 9
Compliance Tensor Sij (10-12Pa-1)
124.2 -66.9 -34.1 0 0 -2.7
-66.9 124.2 -34.1 0 0 2.7
-34.1 -34.1 116.2 0 0 0
0 0 0 142.6 0 0
0 0 0 0 142.6 0
-2.7 2.7 0 0 0 112.8
Shear Modulus GV
6 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
1.24
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.14389 0.03381 0.00000
0.00000 0.00000 0.00000 -0.03381 -0.14389 0.00000
0.02475 -0.02475 0.00000 0.00000 0.00000 -0.16243
Piezoelectric Modulus ‖eijmax
0.08926 C/m2
Crystallographic Direction vmax
1.00000
-0.71429
0.85714

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Ag I Hg
Final Energy/Atom
-2.0224 eV
Corrected Energy
-14.1571 eV
-14.1571 eV = -14.1571 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.56 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.56 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.27 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.27 eV
derivative discontinuity
functional
GLLB-SC
0.72 eV

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ICSD IDs
  • 25592
  • 6069
  • 150343

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)