material

ZnCu2GeTe4

ID:

mp-12854

DOI:

10.17188/1189225


Tags: High pressure experimental phase Dicopper zinc tetratellurogermanate

Material Details

Final Magnetic Moment
-0.005 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
-0.185 eV

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

Energy Above Hull / Atom
0.004 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
5.75 g/cm3

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

Decomposes To
Cu2GeTe3 + ZnTe
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]
Ag (mp-124) <1 0 0> <1 0 0> 0.012 294.1
Al (mp-134) <1 0 0> <1 0 0> 0.013 147.1
C (mp-66) <1 0 0> <0 0 1> 0.015 334.1
Al (mp-134) <1 1 0> <1 1 0> 0.017 208.0
Ni (mp-23) <1 1 0> <1 1 0> 0.020 104.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.026 147.1
Au (mp-81) <1 0 0> <1 0 0> 0.026 294.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.028 294.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.033 208.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.045 294.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.048 294.1
GaN (mp-804) <1 0 0> <0 0 1> 0.049 185.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.050 148.5
C (mp-48) <1 1 0> <0 0 1> 0.053 334.1
AlN (mp-661) <0 0 1> <1 0 0> 0.054 294.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.065 104.0
BN (mp-984) <0 0 1> <0 0 1> 0.069 259.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.073 294.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.074 208.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.083 104.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.084 185.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.099 259.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.115 185.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.118 185.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.119 185.6
BN (mp-984) <1 0 0> <1 0 0> 0.120 294.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.123 104.0
Ge (mp-32) <1 0 0> <1 0 0> 0.129 294.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.131 147.1
Mg (mp-153) <1 0 0> <0 0 1> 0.133 185.6
Si (mp-149) <1 0 0> <1 0 0> 0.138 147.1
SiC (mp-11714) <1 0 1> <0 0 1> 0.138 259.9
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.139 247.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.140 220.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.156 110.4
C (mp-66) <1 1 1> <1 1 1> 0.160 110.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.163 220.6
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.166 82.4
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.167 185.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.168 74.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.180 220.6
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.181 148.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.190 208.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.195 334.1
GaTe (mp-542812) <1 0 1> <1 0 0> 0.198 294.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.198 110.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.201 334.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.204 334.1
Cu (mp-30) <1 0 0> <0 0 1> 0.208 334.1
ZnO (mp-2133) <1 1 0> <0 0 1> 0.212 334.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 37 38 0 0 0
37 66 38 0 0 0
38 38 64 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
26 -8.8 -10.1 0 0 0
-8.8 26 -10.1 0 0 0
-10.1 -10.1 27.7 0 0 0
0 0 0 33.1 0 0
0 0 0 0 33.1 0
0 0 0 0 0 34.9
Shear Modulus GV
23 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.75
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2GeSe4 (mvc-16079) 0.0760 0.002 4
MnCu2SnS4 (mp-19722) 0.1053 0.000 4
CoSi(CuS2)2 (mp-11769) 0.1118 0.074 4
MnAg2GeTe4 (mp-1025568) 0.0706 0.006 4
ZnCu2GeSe4 (mp-10824) 0.0764 0.002 4
NiI (mp-973936) 0.1207 0.210 2
ZnN (mp-971911) 0.1225 0.473 2
PbN (mp-973785) 0.1256 0.652 2
ZnTe (mp-571195) 0.1265 0.003 2
BeP2 (mp-27148) 0.0842 0.000 2
In2AsSe (mp-676682) 0.0461 0.136 3
B2AsP (mp-1008528) 0.0263 0.068 3
ZnSiAs2 (mp-3595) 0.0470 0.000 3
GaCuTe2 (mp-3839) 0.0472 0.000 3
BeSiP2 (mp-1009085) 0.0396 0.000 3
C (mp-611426) 0.1408 0.144 1
C (mp-569567) 0.1426 0.173 1
C (mp-616440) 0.1437 0.139 1
C (mp-569517) 0.1423 0.144 1
C (mp-611448) 0.1428 0.141 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 Zn Ge_d Te
Final Energy/Atom
-3.5177 eV
Corrected Energy
-28.1413 eV
-28.1413 eV = -28.1413 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 152751
  • 656153
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicopper(I) zinc germanium telluride - beta

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)