material

Cu2HgI4

ID:

mp-568598

DOI:

10.17188/1274537


Tags: High pressure experimental phase Copper(I) tetraiodomercurate

Material Details

Final Magnetic Moment
-0.001 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
-0.231 eV

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

Energy Above Hull / Atom
0.006 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
5.69 g/cm3

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

Decomposes To
Cu2HgI4
Band Gap
0.298 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 ↑ ↓

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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 151.4
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.001 189.3
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.001 274.0
Mg (mp-153) <1 1 1> <0 0 1> 0.004 151.4
C (mp-48) <0 0 1> <1 0 0> 0.004 79.2
GaN (mp-804) <1 0 0> <1 1 0> 0.004 168.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.005 151.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.005 198.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.005 189.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.010 189.3
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.011 274.0
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.012 164.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.012 198.1
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.017 270.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.018 151.4
SiC (mp-7631) <1 0 1> <0 0 1> 0.018 189.3
SiC (mp-11714) <0 0 1> <1 0 1> 0.018 164.4
Te2W (mp-22693) <0 1 0> <1 1 1> 0.018 270.5
SiC (mp-7631) <0 0 1> <1 0 1> 0.020 164.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.021 37.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.021 317.0
BN (mp-984) <1 1 0> <1 1 1> 0.022 67.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.024 227.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.025 302.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.026 37.9
Mg (mp-153) <1 0 0> <1 1 0> 0.026 168.1
TiO2 (mp-390) <1 0 1> <1 1 0> 0.027 280.2
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.027 277.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.029 189.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.031 189.3
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.033 151.4
BN (mp-984) <1 0 1> <0 0 1> 0.033 302.8
Mg (mp-153) <1 1 0> <1 0 0> 0.034 317.0
Si (mp-149) <1 0 0> <0 0 1> 0.035 151.4
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.036 202.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.037 151.4
BN (mp-984) <0 0 1> <0 0 1> 0.037 265.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.038 317.0
Ge (mp-32) <1 0 0> <0 0 1> 0.038 302.8
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.038 270.5
Ni (mp-23) <1 1 0> <1 0 0> 0.041 158.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.041 37.9
PbSe (mp-2201) <1 1 0> <1 0 1> 0.042 54.8
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.042 328.8
GaSb (mp-1156) <1 1 0> <1 0 1> 0.043 54.8
GaN (mp-804) <1 1 0> <1 0 0> 0.044 317.0
Ag (mp-124) <1 1 0> <1 0 1> 0.046 219.2
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.046 198.1
CdSe (mp-2691) <1 1 0> <1 0 1> 0.047 54.8
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.048 356.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 15 14 0 0 0
15 26 14 0 0 0
14 14 24 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
65.5 -25.8 -23.2 0 0 0
-25.8 65.5 -23.2 0 0 0
-23.2 -23.2 68.4 0 0 0
0 0 0 84.6 0 0
0 0 0 0 84.6 0
0 0 0 0 0 68.6
Shear Modulus GV
10 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.29

Piezoelectricity

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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.61 0.00 0.00
0.00 7.61 0.00
0.00 0.00 8.50
Dielectric Tensor εij (total)
11.15 0.00 0.00
0.00 11.15 0.00
0.00 0.00 12.07
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.63
Polycrystalline dielectric constant εpoly
(total)
2.63
Refractive Index n
1.62
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu4(SnSe4)2 (mvc-14983) 0.4383 0.022 4
LiGeBO4 (mp-8873) 0.5644 0.000 4
ZnAgPS4 (mp-558807) 0.4350 0.000 4
CaZnSO (mp-7204) 0.4238 0.011 4
LiVBO4 (mp-770986) 0.5172 0.088 4
In5S4 (mp-22846) 0.6278 0.077 2
B2O (mp-614006) 0.5661 0.932 2
Si3As4 (mp-570744) 0.5901 0.072 2
As4C3 (mp-568505) 0.4678 0.872 2
C3N4 (mp-571653) 0.4605 0.488 2
Zn(GaS2)2 (mp-34467) 0.2738 0.008 3
Ca2SnS4 (mp-866922) 0.2112 0.194 3
Cd(InSe2)2 (mp-568661) 0.3135 0.003 3
Cu2HgI4 (mp-23353) 0.1130 0.000 3
Mn(AlTe2)2 (mp-1025315) 0.2150 0.000 3
Na4Ga3Si3BrO12 (mp-23659) 0.6286 0.000 5
Na4Al3Ge3IO12 (mp-23651) 0.6188 0.000 5
Na4Ga3Si3IO12 (mp-40226) 0.6166 0.000 5
Li4Fe3P3O12F (mp-762712) 0.6157 0.060 5
Li4Mn3P3O12F (mp-762779) 0.5794 0.074 5
Na8BeAl4Si7(ClO12)2 (mp-42583) 0.7191 0.053 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: Cu_pv Hg I
Final Energy/Atom
-2.3134 eV
Corrected Energy
-16.1940 eV
-16.1940 eV = -16.1940 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30265
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) tetraiodomercurate

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)