material

Li2CuGe
ID:

mp-676117
DOI:

10.17188/1282944

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
NM
Formation Energy / Atom
-0.311 eV

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

Energy Above Hull / Atom
0.008 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
4.74 g/cm3

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

Decomposes To
Li2CuGe
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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.003 70.0
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.008 277.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.013 140.0
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.014 315.1
GaSe (mp-1943) <1 0 0> <0 0 1> 0.016 270.9
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.023 30.5
CsI (mp-614603) <1 1 1> <0 1 1> 0.025 213.4
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.025 91.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 1 1> 0.029 182.9
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.031 157.6
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.031 275.7
LaF3 (mp-905) <0 0 1> <0 1 1> 0.032 91.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.032 157.6
CdS (mp-672) <0 0 1> <0 1 1> 0.032 30.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.042 140.0
GaN (mp-804) <0 0 1> <0 1 1> 0.042 213.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.042 157.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.043 234.8
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.044 213.4
Mg (mp-153) <0 0 1> <0 1 1> 0.044 61.0
BN (mp-984) <1 1 1> <0 1 0> 0.044 171.9
InP (mp-20351) <1 1 1> <0 1 1> 0.044 61.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.047 140.0
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.050 216.7
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.052 39.4
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.057 270.9
AlN (mp-661) <1 1 0> <1 0 1> 0.059 246.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.066 140.0
InSb (mp-20012) <1 1 0> <1 1 1> 0.067 315.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.067 140.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.069 162.6
GaN (mp-804) <1 0 0> <0 1 1> 0.070 152.4
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.071 315.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.072 72.2
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.072 144.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.073 18.1
BN (mp-984) <1 0 0> <0 0 1> 0.073 234.8
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.073 61.0
WS2 (mp-224) <0 0 1> <0 1 1> 0.074 61.0
Al (mp-134) <1 0 0> <0 0 1> 0.074 162.6
CdTe (mp-406) <1 1 0> <1 1 1> 0.075 315.1
Au (mp-81) <1 1 0> <0 1 0> 0.075 24.6
Ge (mp-32) <1 1 0> <1 1 0> 0.077 140.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.080 140.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.082 162.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.084 289.0
Mg (mp-153) <1 1 0> <1 1 0> 0.084 315.0
Ag (mp-124) <1 1 0> <0 1 0> 0.087 24.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.089 72.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.090 98.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
103 54 -31 0 0 0
54 122 54 0 0 0
-31 54 102 0 0 0
0 0 0 58 0 0
0 0 0 0 7 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
25 -18.8 17.6 0 0 0
-18.8 24.8 -18.8 0 0 0
17.6 -18.8 25.1 0 0 0
0 0 0 17.2 0 0
0 0 0 0 136.3 0
0 0 0 0 0 17.2
Shear Modulus GV
41 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
8.16
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YHfMg6 (mp-1022697) 0.3663 0.094 3
MnGaNi2 (mp-604537) 0.6815 0.007 3
Rb3Ge (mp-974997) 0.3447 0.286 2
Rb3Os (mp-974846) 0.3414 1.412 2
Rh3F (mp-974386) 0.3552 0.717 2
TcAs3 (mp-972202) 0.3419 0.580 2
YMg3 (mp-1100166) 0.2005 0.031 2
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: Li_sv Cu_pv Ge_d
Final Energy/Atom
-3.4464 eV
Corrected Energy
-27.5713 eV
-27.5713 eV = -27.5713 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • Ordering of Disordered Crystal

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)