material

Li2CaGe

ID:

mp-865986

DOI:

10.17188/1311157


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
-0.425 eV

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

Energy Above Hull / Atom
0.001 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
2.88 g/cm3

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

Decomposes To
Li + Li15Ge4 + Ca2Ge
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <1 1 1> 0.000 76.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 44.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 305.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 186.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 228.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.000 44.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.000 62.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.000 76.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.001 186.9
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.001 228.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 44.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.002 62.3
CdTe (mp-406) <1 1 1> <1 1 1> 0.002 76.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.002 76.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.003 308.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.007 220.2
Ge (mp-32) <1 1 0> <1 1 0> 0.007 186.9
Ge (mp-32) <1 1 1> <1 1 1> 0.008 228.9
Ni (mp-23) <1 0 0> <1 0 0> 0.008 220.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.010 220.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.011 76.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.011 305.2
InP (mp-20351) <1 0 0> <1 0 0> 0.012 176.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.017 352.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.019 124.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.019 308.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.020 308.3
Cu (mp-30) <1 0 0> <1 0 0> 0.023 220.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.024 186.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.024 352.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.029 186.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.031 176.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.033 249.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.038 352.4
Au (mp-81) <1 0 0> <1 0 0> 0.040 88.1
Al (mp-134) <1 1 0> <1 1 0> 0.042 186.9
C (mp-66) <1 0 0> <1 0 0> 0.048 220.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.051 62.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.051 352.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.053 308.3
ZnO (mp-2133) <0 0 1> <1 1 0> 0.062 186.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.064 220.2
Cu (mp-30) <1 1 0> <1 0 0> 0.069 352.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.069 352.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.071 228.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.073 186.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.074 220.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.075 186.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.075 220.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.078 44.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 23 23 0 0 0
23 66 23 0 0 0
23 23 66 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
18.5 -4.8 -4.8 0 0 0
-4.8 18.5 -4.8 0 0 0
-4.8 -4.8 18.5 0 0 0
0 0 0 30.6 0 0
0 0 0 0 30.6 0
0 0 0 0 0 30.6
Shear Modulus GV
28 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ca_sv Ge_d
Final Energy/Atom
-3.0344 eV
Corrected Energy
-12.1375 eV
-12.1375 eV = -12.1375 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)