material

Cu2GeSe3

ID:

mp-4728

DOI:

10.17188/1208358


Tags: Dicopper(I) triselenidogermanate High pressure experimental phase Dicopper(I) germanium selenide

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
-0.245 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
5.43 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
Imm2 [44]
Hall
I 2 2
Point Group
mm2
Crystal System
orthorhombic

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]
C (mp-48) <0 0 1> <1 1 0> 0.010 163.3
C (mp-48) <1 0 1> <0 0 1> 0.010 180.4
LaF3 (mp-905) <1 1 0> <1 0 1> 0.016 279.4
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.027 264.7
Au (mp-81) <1 1 0> <1 0 0> 0.028 198.3
ZnO (mp-2133) <1 0 1> <0 1 1> 0.028 158.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.030 157.8
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.035 163.3
CdS (mp-672) <1 0 0> <0 0 1> 0.035 315.6
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.038 254.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.040 67.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.046 157.8
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.052 317.7
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.057 225.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.058 132.2
Ag (mp-124) <1 1 1> <0 1 0> 0.059 239.5
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.059 211.8
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.060 239.5
InP (mp-20351) <1 1 0> <1 0 0> 0.067 198.3
Cu (mp-30) <1 1 0> <0 0 1> 0.070 202.9
Mg (mp-153) <1 0 0> <0 1 1> 0.072 264.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.073 157.8
Au (mp-81) <1 1 1> <0 1 0> 0.076 239.5
ZnO (mp-2133) <1 0 0> <0 1 0> 0.083 191.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.083 132.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.088 132.2
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.091 163.3
TiO2 (mp-390) <1 0 0> <0 1 0> 0.100 335.4
SiC (mp-8062) <1 1 1> <0 1 0> 0.102 335.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.104 360.7
SiC (mp-11714) <0 0 1> <0 1 0> 0.105 239.5
SiC (mp-7631) <0 0 1> <0 1 0> 0.107 239.5
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.115 211.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.116 270.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.117 202.9
C (mp-66) <1 0 0> <0 1 0> 0.124 191.6
LaF3 (mp-905) <1 1 1> <1 0 1> 0.124 209.6
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.131 47.9
PbS (mp-21276) <1 0 0> <0 1 0> 0.131 143.7
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.137 264.7
GaN (mp-804) <1 1 1> <0 0 1> 0.137 248.0
Si (mp-149) <1 0 0> <0 0 1> 0.138 90.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.139 90.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.139 112.7
C (mp-48) <1 0 0> <0 1 1> 0.140 211.8
Mg (mp-153) <0 0 1> <1 0 1> 0.145 69.9
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.148 211.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.151 45.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.152 157.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.156 180.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 45 54 0 0 0
45 105 31 0 0 0
54 31 95 0 0 0
0 0 0 17 0 0
0 0 0 0 35 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
24.1 -6.9 -11.5 0 0 0
-6.9 12.6 -0.2 0 0 0
-11.5 -0.2 17.2 0 0 0
0 0 0 57.6 0 0
0 0 0 0 28.6 0
0 0 0 0 0 27.2
Shear Modulus GV
28 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2GeSe4 (mvc-16079) 0.1260 0.002 4
MnCu2SnS4 (mp-19722) 0.0993 0.000 4
Li2ZnSnS4 (mp-555186) 0.1124 0.000 4
ZnCu2SnS4 (mp-1025500) 0.1241 0.003 4
ZnCu2GeTe4 (mp-12854) 0.0982 0.004 4
HgN (mp-973674) 0.1476 1.404 2
ZnTe (mp-571195) 0.1379 0.003 2
CdTe (mp-685146) 0.1305 0.005 2
BeP2 (mp-27148) 0.0571 0.000 2
CuI (mp-673245) 0.1029 0.009 2
LiGaTe2 (mp-5048) 0.1004 0.000 3
CrCdTe2 (mp-1018083) 0.0983 0.178 3
Cu2GeTe3 (mp-12806) 0.0758 0.000 3
SiCu2Te3 (mp-675120) 0.0871 0.000 3
Cu2GeSe3 (mp-677105) 0.0960 0.002 3
C (mp-47) 0.2023 0.159 1
C (mp-611426) 0.2043 0.144 1
Si (mp-971662) 0.1618 0.063 1
Sn (mp-949028) 0.1611 0.027 1
Si (mp-165) 0.2025 0.011 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 Ge_d Se
Final Energy/Atom
-4.1265 eV
Corrected Energy
-24.7588 eV
-24.7588 eV = -24.7588 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 70056
  • 160386
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicopper(I) germanium selenide

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)