material

Cu2SnHgSe4

ID:

mp-16566

DOI:

10.17188/1192035


Tags: Dicopper mercury tetraselenostannate High pressure experimental phase Dicopper(I) mercury tin(IV) selenide Dicopper(I) mercury tin(IV) tetraselenide

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
-0.274 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
6.20 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
I42m [121]
Hall
I 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]
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 175.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.001 175.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.002 316.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 175.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.009 275.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.012 316.4
GaN (mp-804) <1 0 1> <0 0 1> 0.014 211.0
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.017 316.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.027 281.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.030 281.3
CdS (mp-672) <0 0 1> <0 0 1> 0.030 246.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.033 137.8
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.034 232.0
InP (mp-20351) <1 0 0> <0 0 1> 0.038 35.2
C (mp-66) <1 0 0> <0 0 1> 0.041 316.4
Au (mp-81) <1 0 0> <0 0 1> 0.048 35.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.049 175.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.050 292.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.054 246.1
Ag (mp-124) <1 1 0> <1 1 0> 0.061 97.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.061 137.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.062 77.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.077 246.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.079 137.8
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.080 154.7
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.082 207.1
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.083 175.8
Al (mp-134) <1 0 0> <0 0 1> 0.090 281.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.091 316.4
Au (mp-81) <1 1 0> <1 1 0> 0.095 97.4
Ni (mp-23) <1 0 0> <1 0 1> 0.101 232.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.106 175.8
GaSe (mp-1943) <1 1 0> <1 0 1> 0.106 232.0
Ag (mp-124) <1 0 0> <0 0 1> 0.106 35.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.121 70.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.122 316.4
Mg (mp-153) <1 0 1> <0 0 1> 0.132 211.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.132 275.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.147 175.8
KCl (mp-23193) <1 1 0> <1 0 1> 0.156 232.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.159 351.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.163 175.8
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.167 309.3
MgO (mp-1265) <1 1 0> <1 0 1> 0.172 77.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.176 316.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.183 140.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.192 246.1
Au (mp-81) <1 1 1> <0 0 1> 0.197 246.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.211 211.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.213 316.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 45 45 0 0 0
45 69 45 0 0 0
45 45 68 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
30 -11.3 -12.4 0 0 0
-11.3 30 -12.4 0 0 0
-12.4 -12.4 31.1 0 0 0
0 0 0 35.1 0 0
0 0 0 0 35.1 0
0 0 0 0 0 35.1
Shear Modulus GV
22 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCdS2 (mp-971712) 0.1676 0.018 3
Cu2SnS3 (mp-10519) 0.1603 0.000 3
Cu3SbSe4 (mp-9814) 0.1664 0.000 3
MgSiSb2 (mp-1078680) 0.1673 0.115 3
InCuTe2 (mp-22261) 0.1628 0.000 3
ZnCu2SnTe4 (mp-1079468) 0.1020 0.000 4
Cu2SnHgS4 (mp-1025467) 0.0416 0.000 4
MnCu2SnTe4 (mp-1025532) 0.0901 0.000 4
CdCu2SnSe4 (mp-16565) 0.0573 0.000 4
CdCu2SnS4 (mp-1078292) 0.0721 0.000 4
PdN (mp-1018018) 0.2532 0.863 2
BC5 (mp-1018649) 0.2420 0.268 2
BC5 (mp-1077125) 0.2557 0.234 2
BC7 (mp-1079046) 0.2323 0.239 2
BC5 (mp-1095514) 0.2116 0.293 2
Sn (mp-949028) 0.2438 0.027 1
Si (mp-971662) 0.2439 0.063 1
C (mp-569517) 0.3575 0.144 1
C (mp-611426) 0.3568 0.144 1
Ge (mp-1091415) 0.3554 0.022 1
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 Se Sn_d Hg
Final Energy/Atom
-3.5826 eV
Corrected Energy
-28.6612 eV
-28.6612 eV = -28.6612 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 627936
  • 95119
  • 262976
Submitted by
User remarks:
  • Dicopper mercury tetraselenostannate
  • High pressure experimental phase

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)