material

Cu3Ge

ID:

mp-19724

DOI:

10.17188/1194932


Tags: Copper germanide (3/1)

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
-0.009 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
8.55 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
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 ↑ ↓

  • 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]
InP (mp-20351) <1 0 0> <0 1 1> 0.009 177.5
SiC (mp-8062) <1 0 0> <1 1 0> 0.009 231.1
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.010 157.2
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.010 67.4
Ni (mp-23) <1 0 0> <0 1 1> 0.010 147.9
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.012 305.7
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.014 154.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.016 165.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.019 250.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.028 165.0
AlN (mp-661) <1 0 0> <0 1 0> 0.031 157.2
CdS (mp-672) <1 1 1> <1 0 0> 0.035 314.4
Ge (mp-32) <1 1 1> <1 1 0> 0.036 231.1
KCl (mp-23193) <1 0 0> <1 0 1> 0.037 123.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.039 33.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.040 96.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.040 72.6
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.040 340.0
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.041 267.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.041 77.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.042 33.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.043 165.0
TePb (mp-19717) <1 1 1> <1 1 0> 0.044 297.1
Cu (mp-30) <1 1 0> <1 1 0> 0.050 165.0
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.054 288.7
SiC (mp-11714) <1 1 1> <1 0 0> 0.055 217.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.061 173.2
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.064 177.5
PbS (mp-21276) <1 1 0> <0 0 1> 0.065 154.0
GaAs (mp-2534) <1 1 1> <1 1 0> 0.066 231.1
C (mp-48) <1 1 1> <0 1 0> 0.068 67.4
ZnO (mp-2133) <1 1 0> <0 1 0> 0.074 89.9
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.076 250.2
LiF (mp-1138) <1 0 0> <1 0 1> 0.078 247.3
CsI (mp-614603) <1 1 0> <0 0 1> 0.082 173.2
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.091 288.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.091 173.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.092 314.4
LiF (mp-1138) <1 1 0> <1 1 1> 0.096 191.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.102 112.3
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.105 191.1
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.113 112.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.115 165.0
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.125 165.0
C (mp-66) <1 1 0> <1 1 0> 0.126 165.0
Mg (mp-153) <1 1 1> <0 0 1> 0.127 211.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.129 165.0
TiO2 (mp-390) <1 1 0> <0 1 0> 0.129 157.2
Ag (mp-124) <1 1 0> <0 1 1> 0.134 147.9
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.134 236.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 90 95 0 0 0
90 179 96 0 0 0
95 96 185 0 0 0
0 0 0 45 0 0
0 0 0 0 38 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
8.4 -2.7 -2.9 0 0 0
-2.7 8.6 -3.1 0 0 0
-2.9 -3.1 8.5 0 0 0
0 0 0 22.3 0 0
0 0 0 0 26 0
0 0 0 0 0 23.8
Shear Modulus GV
43 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
27
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Ge_d
Final Energy/Atom
-4.2385 eV
Corrected Energy
-33.9081 eV
-33.9081 eV = -33.9081 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53266
  • 86003
  • 86004
  • 86006
  • 86007
  • 627678

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)